diff --git a/.dvc/config b/.dvc/config index 101b0ed..32d244a 100644 --- a/.dvc/config +++ b/.dvc/config @@ -1,8 +1,8 @@ [core] remote = origin ['remote "origin"'] - url = s3://dvc/IPS-DMSO - endpointurl = https://minio.pythonf.net - access_key_id = DMSOgzb6NSeJZRIb - secret_access_key = qSZqFqYtR98hs1nS8avAZZ9xDHrNWD3z + url = s3://public/paper/dmso2023/ + endpointurl = https://minio.icp.uni-stuttgart.de + access_key_id = public_eip8waishae6ies + secret_access_key = OoCiedah9aw9Pui8mie7phahlatie7oi diff --git a/.gitignore b/.gitignore index 5a462b8..eb90618 100644 --- a/.gitignore +++ b/.gitignore @@ -162,4 +162,5 @@ cython_debug/ /dftd3.dat /GTH_POTENTIALS slurm-* -mdsuite/ \ No newline at end of file +mdsuite/ +/data diff --git a/config/apax_final.yaml b/config/apax_final.yaml new file mode 100644 index 0000000..8c079cd --- /dev/null +++ b/config/apax_final.yaml @@ -0,0 +1,55 @@ +n_epochs: 2048 +seed: 5 + +data: + batch_size: 8 + scale_method: per_element_force_rms_scale + shift_method: per_element_regression_shift + shift_options: + energy_regularisation: 1.0 + valid_batch_size: 100 +loss: +- name: energy + weight: 2.0 +- name: forces + weight: 4.0 +- name: stress + weight: 0.2 + +metrics: +- name: energy + reductions: + - mae +- name: forces + reductions: + - mae +- name: stress + reductions: + - mae + +model: + n_basis: 7 + n_radial: 5 + nn: + - 512 + - 512 + r_max: 5.5 + r_min: 0.7 + + b_init: zeros + emb_init: uniform + + calc_stress: true + use_zbl: true + + descriptor_dtype: fp32 + readout_dtype: fp32 + scale_shift_dtype: fp32 + +optimizer: + opt_name: adam + emb_lr: 0.01 + nn_lr: 0.005 + scale_lr: 0.001 + shift_lr: 0.05 + zbl_lr: 0.001 diff --git a/data.dvc b/data.dvc new file mode 100644 index 0000000..b2f5b0d --- /dev/null +++ b/data.dvc @@ -0,0 +1,6 @@ +outs: +- md5: 3aa12bf307cc28e7f98aa6907ab7be2f.dir + size: 481107836 + nfiles: 1 + hash: md5 + path: data diff --git a/dvc.lock b/dvc.lock index d1acf46..2be0d95 100644 --- a/dvc.lock +++ b/dvc.lock @@ -10264,175 +10264,175 @@ stages: final_MLModel: cmd: zntrack run ipsuite.nodes.Apax --name final_MLModel deps: - - path: nodes/AL2_2/ASEGeoOpt_2/model_outs + - path: nodes/AL2_2/ASEGeoOpt_1/model_outs hash: md5 md5: 5ddf8461fd848d8a88d5e3b064e76cf8.dir size: 42933084 nfiles: 5 - - path: nodes/AL2_2/ASEGeoOpt_2/node-meta.json + - path: nodes/AL2_2/ASEGeoOpt_1/node-meta.json hash: md5 md5: 85ca0ced1b6e8ab1a261d43797c4e31c size: 48 - - path: nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 + - path: nodes/AL2_2/ASEGeoOpt_1/trajectory.h5 hash: md5 md5: ef83de8711c6826953dcd9b45ef3e4af size: 106432 - - path: nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - path: nodes/AL2_2/CP2KSinglePoint/atoms.h5 hash: md5 md5: 8a9eaa4ecb007e41a73c8c08f1377a00 size: 320320 - - path: nodes/AL2_2/CP2KSinglePoint_1/cp2k + - path: nodes/AL2_2/CP2KSinglePoint/cp2k hash: md5 md5: 7dab029dc9863e30e1118c66c34c60f0.dir size: 22220426 nfiles: 3 - - path: nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - path: nodes/AL2_2/CP2KSinglePoint/node-meta.json hash: md5 md5: 6071815651be74768ab42092c50c57dc size: 48 - - path: nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: e20d91c6694397081f24a41761f45fd5 size: 198176 - - path: nodes/AL2_2/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_2/CP2KSinglePoint_1/cp2k hash: md5 md5: 7b301ecfe32366e09c3211de4ab47c97.dir size: 21896712 nfiles: 3 - - path: nodes/AL2_2/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_2/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 1325e74d56c131396083d3b48a28e860 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - path: nodes/AL2_2/ConfigurationSelection/node-meta.json hash: md5 md5: 17ba7514238f81f423c5640c92d92e08 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - path: nodes/AL2_2/ConfigurationSelection/selected_configurations.json hash: md5 - md5: 6fe89718f833fae1278603926f8d607c - size: 3469 - - path: nodes/AL2_2/ConfigurationSelection_2/node-meta.json + md5: c9f2ec6db362846efc98e45e47493388 + size: 3449 + - path: nodes/AL2_2/ConfigurationSelection_1/node-meta.json hash: md5 md5: 8ec4bc4560aa31731b75be1fd7dd65e7 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json + - path: nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json hash: md5 - md5: 8d1495b6f77cfc130be96dd5ea945438 + md5: 1955e8698196c9513df86ab86c35659e size: 1391 - - path: nodes/AL2_3/ASEGeoOpt_2/model_outs + - path: nodes/AL2_3/ASEGeoOpt_1/model_outs hash: md5 md5: 80e03660265d24cca5efdce7ee351723.dir size: 42932835 nfiles: 5 - - path: nodes/AL2_3/ASEGeoOpt_2/node-meta.json + - path: nodes/AL2_3/ASEGeoOpt_1/node-meta.json hash: md5 md5: e539cfd6de6ebbe41fa0df64fdafba17 size: 48 - - path: nodes/AL2_3/ASEGeoOpt_2/trajectory.h5 + - path: nodes/AL2_3/ASEGeoOpt_1/trajectory.h5 hash: md5 md5: 99b8f988019f358225f5e76734878bdc size: 106432 - - path: nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - path: nodes/AL2_3/CP2KSinglePoint/atoms.h5 hash: md5 md5: a418a439b34e1b02683a3db1012cf550 size: 656216 - - path: nodes/AL2_3/CP2KSinglePoint_1/cp2k + - path: nodes/AL2_3/CP2KSinglePoint/cp2k hash: md5 md5: 845b47360d2fd4129f97753825d748fc.dir size: 23113842 nfiles: 3 - - path: nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - path: nodes/AL2_3/CP2KSinglePoint/node-meta.json hash: md5 md5: 2f999355d415f5b584f132c6d9cd52a2 size: 48 - - path: nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 80ba392527cfe3c1385c78fc4efe89af size: 198176 - - path: nodes/AL2_3/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_3/CP2KSinglePoint_1/cp2k hash: md5 md5: 05126fff87b8b8f99fc3e270b560a95d.dir size: 21914164 nfiles: 3 - - path: nodes/AL2_3/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_3/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 2c568b8f68427b61e5f2a289bcb719cf size: 48 - - path: nodes/AL2_4/ASEGeoOpt_2/model_outs + - path: nodes/AL2_4/ASEGeoOpt_1/model_outs hash: md5 md5: 51fff2dc65d086138494ff4ddba57044.dir size: 42933005 nfiles: 5 - - path: nodes/AL2_4/ASEGeoOpt_2/node-meta.json + - path: nodes/AL2_4/ASEGeoOpt_1/node-meta.json hash: md5 md5: d5f00ec96ce714b3fc9addd00e005d6e size: 48 - - path: nodes/AL2_4/ASEGeoOpt_2/trajectory.h5 + - path: nodes/AL2_4/ASEGeoOpt_1/trajectory.h5 hash: md5 md5: 6b89ac732be754fd5deacad078d2202c size: 106432 - - path: nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - path: nodes/AL2_4/CP2KSinglePoint/atoms.h5 hash: md5 md5: 9fd96127515ee2dfba069096bce96bda size: 656216 - - path: nodes/AL2_4/CP2KSinglePoint_1/cp2k + - path: nodes/AL2_4/CP2KSinglePoint/cp2k hash: md5 md5: 45d8baaeb5278582a64fe2bd2cccfa1e.dir size: 23141995 nfiles: 3 - - path: nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - path: nodes/AL2_4/CP2KSinglePoint/node-meta.json hash: md5 md5: 400afbef25173eb3c9964f8a5af11dd6 size: 48 - - path: nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 7732bf23f0f9ca15d1076073951936c4 size: 198176 - - path: nodes/AL2_4/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_4/CP2KSinglePoint_1/cp2k hash: md5 md5: 4c65d69935debbe96dac3f8c5a1f6300.dir size: 21919434 nfiles: 3 - - path: nodes/AL2_4/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_4/CP2KSinglePoint_1/node-meta.json hash: md5 md5: b74f83f949256661c2035cb04b866077 size: 48 - - path: nodes/AL2_5/ASEGeoOpt_2/model_outs + - path: nodes/AL2_5/ASEGeoOpt_1/model_outs hash: md5 md5: f5fb797183a0cfd3e3d0d2b63e248c42.dir size: 42928374 nfiles: 5 - - path: nodes/AL2_5/ASEGeoOpt_2/node-meta.json + - path: nodes/AL2_5/ASEGeoOpt_1/node-meta.json hash: md5 md5: e4c3eb82d0437e73051ee8742c6afdca size: 48 - - path: nodes/AL2_5/ASEGeoOpt_2/trajectory.h5 + - path: nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 hash: md5 md5: d5ac6e11c149a6788591c20f928cb95a size: 106432 - - path: nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - path: nodes/AL2_5/CP2KSinglePoint/atoms.h5 hash: md5 md5: 0359ec43bad975ee7dc19092b959c81c size: 656216 - - path: nodes/AL2_5/CP2KSinglePoint_1/cp2k + - path: nodes/AL2_5/CP2KSinglePoint/cp2k hash: md5 md5: adb7013fc666d59185a6f60c5634674a.dir size: 23113599 nfiles: 3 - - path: nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - path: nodes/AL2_5/CP2KSinglePoint/node-meta.json hash: md5 md5: 3896fe52c15abe346b49ff23f1bd7ab4 size: 48 - - path: nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 95f0fe27ad8a3e9093ecbc26e9eaec80 size: 198176 - - path: nodes/AL2_5/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_5/CP2KSinglePoint_1/cp2k hash: md5 md5: bceb4565a84f6b7f44f02b78d688ba62.dir size: 21904836 nfiles: 3 - - path: nodes/AL2_5/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_5/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 515cfe90c34f5635b71f57ff5b9e179f size: 48 @@ -10453,6 +10453,7 @@ stages: valid_batch_size: 100 loss: - name: energy + weight: 2.0 - name: forces weight: 4.0 - name: stress @@ -10494,20 +10495,20 @@ stages: outs: - path: nodes/final/MLModel/apax_model hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 + md5: fc6478724baae5511444ef19ba52046d.dir + size: 42263349 nfiles: 5 - path: nodes/final/MLModel/log.csv hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 + md5: ba8606c8e6433646cb6f41d01cd48c20 + size: 365212 - path: nodes/final/MLModel/metrics.json hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: b3a954129b7758dd2c948ca0bb851ead + size: 389 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: f94a40cd83088e14a67145d927f7576c size: 48 - path: nodes/final/MLModel/train.log hash: md5 @@ -10524,26 +10525,35 @@ stages: final_BoxScale: cmd: zntrack run ipsuite.nodes.BoxScale --name final_BoxScale deps: - - path: nodes/final/BoxScale_mapping/node-meta.json + - path: nodes/ASEGeoOpt/model_outs hash: md5 - md5: 9ffafdbcab2c5aea9b5712e3144dd2fc + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 - path: nodes/final/MLModel/apax_model hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 + md5: fc6478724baae5511444ef19ba52046d.dir + size: 42263349 nfiles: 5 - path: nodes/final/MLModel/log.csv hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 + md5: ba8606c8e6433646cb6f41d01cd48c20 + size: 365212 - path: nodes/final/MLModel/metrics.json hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: b3a954129b7758dd2c948ca0bb851ead + size: 389 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: f94a40cd83088e14a67145d927f7576c size: 48 - path: nodes/final/MLModel/train.log hash: md5 @@ -10557,51 +10567,28 @@ stages: hash: md5 md5: a8f3d00578a4b86fc83b048a1d86dbfb size: 5762003 - - path: nodes/volume_scan/ASEMD/metrics_dict.csv - hash: md5 - md5: 84d946abeae8d6397139cd9fca245913 - size: 10527 - - path: nodes/volume_scan/ASEMD/model - hash: md5 - md5: 64586897446153f477c052dd0e2579ad.dir - size: 11 - nfiles: 1 - - path: nodes/volume_scan/ASEMD/node-meta.json - hash: md5 - md5: 02523d5bf4b9e243cccec0f905c6bd37 - size: 48 - - path: nodes/volume_scan/ASEMD/steps_before_stopping.json - hash: md5 - md5: 6bb61e3b7bce0931da574d19d1d82c88 - size: 2 - - path: nodes/volume_scan/ASEMD/trajectory.h5 - hash: md5 - md5: d89e91d7c8372f173b0297fb5e2d6cf2 - size: 10251752 - - path: nodes/volume_scan/ASEMD/velocities_cache.json - hash: md5 - md5: 899fb4c51d0d5a1f6794680c0815d7e9 - size: 6 params: params.yaml: final_BoxScale: data_id: -1 - num: 50 + num: 100 start: 0.9 - stop: 1.7 + stop: 2.0 + final_BoxScale+mapping: + frozen: false outs: - path: nodes/final/BoxScale/atoms.h5 hash: md5 - md5: 289cab053a5a9eb72e55eba6c44f577c - size: 1633472 + md5: 29d68d1246697a62ad9ef9f25dd72e20 + size: 2193848 - path: nodes/final/BoxScale/energies.csv hash: md5 - md5: 114ef29364c2dd3fe8082ff3a75ba991 - size: 2022 + md5: eedf1bc79eb06044281d3ff5d6225069 + size: 3936 - path: nodes/final/BoxScale/energy.png hash: md5 - md5: 1310c235e90d99ad67ad4e66bc8668b4 - size: 26394 + md5: ce1092242869a864526eb59380ef15da + size: 24644 - path: nodes/final/BoxScale/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -10609,87 +10596,87 @@ stages: nfiles: 1 - path: nodes/final/BoxScale/node-meta.json hash: md5 - md5: 0707a8cb404d1e428a12f9a02a666e3e + md5: d0059947143757abc52ee471e50d621f size: 48 final_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction deps: - - path: nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: e20d91c6694397081f24a41761f45fd5 size: 198176 - - path: nodes/AL2_2/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_2/CP2KSinglePoint_1/cp2k hash: md5 md5: 7b301ecfe32366e09c3211de4ab47c97.dir size: 21896712 nfiles: 3 - - path: nodes/AL2_2/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_2/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 1325e74d56c131396083d3b48a28e860 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_2/node-meta.json + - path: nodes/AL2_2/ConfigurationSelection_1/node-meta.json hash: md5 md5: 8ec4bc4560aa31731b75be1fd7dd65e7 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json + - path: nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json hash: md5 - md5: 8d1495b6f77cfc130be96dd5ea945438 + md5: 1955e8698196c9513df86ab86c35659e size: 1391 - - path: nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 80ba392527cfe3c1385c78fc4efe89af size: 198176 - - path: nodes/AL2_3/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_3/CP2KSinglePoint_1/cp2k hash: md5 md5: 05126fff87b8b8f99fc3e270b560a95d.dir size: 21914164 nfiles: 3 - - path: nodes/AL2_3/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_3/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 2c568b8f68427b61e5f2a289bcb719cf size: 48 - - path: nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 7732bf23f0f9ca15d1076073951936c4 size: 198176 - - path: nodes/AL2_4/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_4/CP2KSinglePoint_1/cp2k hash: md5 md5: 4c65d69935debbe96dac3f8c5a1f6300.dir size: 21919434 nfiles: 3 - - path: nodes/AL2_4/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_4/CP2KSinglePoint_1/node-meta.json hash: md5 md5: b74f83f949256661c2035cb04b866077 size: 48 - - path: nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 95f0fe27ad8a3e9093ecbc26e9eaec80 size: 198176 - - path: nodes/AL2_5/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_5/CP2KSinglePoint_1/cp2k hash: md5 md5: bceb4565a84f6b7f44f02b78d688ba62.dir size: 21904836 nfiles: 3 - - path: nodes/AL2_5/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_5/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 515cfe90c34f5635b71f57ff5b9e179f size: 48 - path: nodes/final/MLModel/apax_model hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 + md5: fc6478724baae5511444ef19ba52046d.dir + size: 42263349 nfiles: 5 - path: nodes/final/MLModel/log.csv hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 + md5: ba8606c8e6433646cb6f41d01cd48c20 + size: 365212 - path: nodes/final/MLModel/metrics.json hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: b3a954129b7758dd2c948ca0bb851ead + size: 389 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: f94a40cd83088e14a67145d927f7576c size: 48 - path: nodes/final/MLModel/train.log hash: md5 @@ -10706,121 +10693,121 @@ stages: outs: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 65d84050532b87f9970dcedbf3909037 + md5: 717703eba5f40cfdf22439615bb75e5c size: 2364688 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 3600dd252dcbac4747427b1962ad98b9 + md5: 6a3461c0d01663f9fad6076f9d6bb600 size: 48 final_ForceDecomposition: cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition deps: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 65d84050532b87f9970dcedbf3909037 + md5: 717703eba5f40cfdf22439615bb75e5c size: 2364688 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 3600dd252dcbac4747427b1962ad98b9 + md5: 6a3461c0d01663f9fad6076f9d6bb600 size: 48 outs: - path: nodes/final/ForceDecomposition/histogram.png hash: md5 - md5: 040028d00661e8b002251db4be01353c - size: 122751 + md5: 3924ed7979f7ba2ed22abde58f6f7157 + size: 122988 - path: nodes/final/ForceDecomposition/node-meta.json hash: md5 - md5: c6a9266fb8760601c6a4e6b66f8552bf + md5: 49118e81228eea967239da8b8238dc56 size: 48 - path: nodes/final/ForceDecomposition/rot_force.png hash: md5 - md5: 5b4278ca070ad98613d90612b01d204b - size: 55711 + md5: ede486ec5d28ca043ac5767df5ce8678 + size: 55206 - path: nodes/final/ForceDecomposition/rot_forces.json hash: md5 - md5: 6c65883e969a12eb7f993e42e2bc086e - size: 190 + md5: 920be0b72c883fe9b3bbf32a3fa4a124 + size: 191 - path: nodes/final/ForceDecomposition/trans_force.png hash: md5 - md5: b51a465bdf5e6f913eb5d3e980ca0aaf - size: 59718 + md5: ba12f6786cfd110bce8188ae44d10166 + size: 60176 - path: nodes/final/ForceDecomposition/trans_forces.json hash: md5 - md5: 0e333a7e9cb8d396c15007d8639bdd2d - size: 187 + md5: 95d771b9b3ef569bd3ba609314e1355d + size: 190 - path: nodes/final/ForceDecomposition/vib_force.png hash: md5 - md5: 642792745bde3b3a8ca74b8ea8e6b295 - size: 87892 + md5: d0d1b08a2eda2510a4ea2d64d8162b18 + size: 89042 - path: nodes/final/ForceDecomposition/vib_forces.json hash: md5 - md5: cd5f907142af6f5272428a4617fcbc4c + md5: 1529a7d001385ee21991b2a689f2e97c size: 190 - path: nodes/final/ForceDecomposition/wasserstein_distance.json hash: md5 - md5: b1e514c79a2ce873f85705818c7d36f5 - size: 552 + md5: 9b9b8dce0229e5b89729753b426e783c + size: 553 final_PredictionMetrics: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics deps: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 65d84050532b87f9970dcedbf3909037 + md5: 717703eba5f40cfdf22439615bb75e5c size: 2364688 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 3600dd252dcbac4747427b1962ad98b9 + md5: 6a3461c0d01663f9fad6076f9d6bb600 size: 48 outs: - path: nodes/final/PredictionMetrics/deviat_stress.json hash: md5 - md5: 77afdac9259ae17a1c7ff253838257db + md5: 67c11e31695c53b58fbcd0a030cd5024 size: 210 - path: nodes/final/PredictionMetrics/energy.json hash: md5 - md5: 25c0cde951b3ccbb0eec7db6d8548af0 - size: 189 + md5: 5d88b85c417cba6d352ea86930184082 + size: 190 - path: nodes/final/PredictionMetrics/energy_df.csv hash: md5 - md5: 63f8c10bfbe5e0e654d44e1f77602245 - size: 4492 + md5: 02d1b45a0a8944869bf7013167fd1d4e + size: 4481 - path: nodes/final/PredictionMetrics/forces.json hash: md5 - md5: c31badbc8e7f4e839cdbf7b4f750d6e4 - size: 191 + md5: 59a12bba5ac4fb80204735f73a3aeea4 + size: 190 - path: nodes/final/PredictionMetrics/forces_df.csv hash: md5 - md5: a9b3da9bcf7d8b6e97f2d69f8290b2bc - size: 5998487 + md5: 27e3821262b6279d866d95a7167ef8ae + size: 5998063 - path: nodes/final/PredictionMetrics/hydro_stress.json hash: md5 - md5: e4043b7e695bb1041cef69bb8eda781d - size: 206 + md5: b62c128538a72fbfe04c9723fb01bcbf + size: 208 - path: nodes/final/PredictionMetrics/node-meta.json hash: md5 - md5: 7c861115cec3d0f038ebacff81e7095d + md5: 7c768bf934482b58ada2b87adaab035a size: 48 - path: nodes/final/PredictionMetrics/plots hash: md5 - md5: 0a790eb2c319a87c116c88ac80691127.dir - size: 328653 + md5: 0500534a6294b30cc6afb17f697bb666.dir + size: 326719 nfiles: 5 - path: nodes/final/PredictionMetrics/stress.json hash: md5 - md5: f88dabe00ea515610c04d9f081ea5432 - size: 207 + md5: 472eb7323412cc407787a9499af5e11d + size: 206 - path: nodes/final/PredictionMetrics/stress_deviatoric_df.csv hash: md5 - md5: d59640d58210bd8385d2eabd225b34e3 - size: 44359 + md5: 5671529a7d9ccb00017fb9b67a5fa23a + size: 44348 - path: nodes/final/PredictionMetrics/stress_df.csv hash: md5 - md5: 64d6be4eb3850b8dcc5455f87e88b3c5 - size: 43315 + md5: c38f99c309d672adf0c7646e5a0531c9 + size: 43297 - path: nodes/final/PredictionMetrics/stress_hydrostatic_df.csv hash: md5 - md5: 09774f25e65fce122d04c7321fd7e692 - size: 4872 + md5: a991c385dc4767c1aa8453b632902a8d + size: 4879 bootstrap_1_ASEMD_checker_list_0: cmd: zntrack run ipsuite.nodes.ThresholdCheck --name bootstrap_1_ASEMD_checker_list_0 --meta-only @@ -24865,43 +24852,35 @@ stages: deployment_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name deployment_ASEMD deps: - - path: nodes/deployment/ASEGeoOpt_1/model_outs - hash: md5 - md5: 64586897446153f477c052dd0e2579ad.dir - size: 11 - nfiles: 1 - - path: nodes/deployment/ASEGeoOpt_1/node-meta.json - hash: md5 - md5: 54dd4504d292044119e2c79c406e733a - size: 48 - - path: nodes/deployment/ASEGeoOpt_1/trajectory.h5 + - path: nodes/ASEGeoOpt/model_outs hash: md5 - md5: e4085d4154e8332a3b657f797db78084 - size: 320328320 - - path: nodes/deployment/ASEMD_modifier_0/node-meta.json + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json hash: md5 - md5: 7264caa634a50f37def33182dcffd544 + md5: 336193404ed866dfebe5a4c56f8ef2f8 size: 48 - - path: nodes/deployment/ASEMD_thermostat/node-meta.json + - path: nodes/ASEGeoOpt/trajectory.h5 hash: md5 - md5: 346b6344b61cb34e47fdcfa1ac9af9ce - size: 48 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 - path: nodes/final/MLModel/apax_model hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 + md5: fc6478724baae5511444ef19ba52046d.dir + size: 42263349 nfiles: 5 - path: nodes/final/MLModel/log.csv hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 + md5: ba8606c8e6433646cb6f41d01cd48c20 + size: 365212 - path: nodes/final/MLModel/metrics.json hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: b3a954129b7758dd2c948ca0bb851ead + size: 389 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: f94a40cd83088e14a67145d927f7576c size: 48 - path: nodes/final/MLModel/train.log hash: md5 @@ -24919,19 +24898,24 @@ stages: params.yaml: deployment_ASEMD: data_id: -1 - dump_rate: 1000 - init_temperature: + dump_rate: 10000 + pop_last: false repeat: - 1 - 1 - 1 - sampling_rate: 100 - steps: 100000 + sampling_rate: 1 + steps: 10000 + use_momenta: false + deployment_ASEMD+thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 outs: - path: nodes/deployment/ASEMD/metrics_dict.csv hash: md5 - md5: d81193a3ab4a85ef78ce4389252e2ef5 - size: 42133 + md5: 81025a7d6d239ccd80c321af39441615 + size: 431440 - path: nodes/deployment/ASEMD/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -24939,7 +24923,7 @@ stages: nfiles: 1 - path: nodes/deployment/ASEMD/node-meta.json hash: md5 - md5: 04b535af4f5165f7d0863ed4fbee9c5d + md5: a045ef8aac35143ecafa3efabba6fab3 size: 48 - path: nodes/deployment/ASEMD/steps_before_stopping.json hash: md5 @@ -24947,12 +24931,8 @@ stages: size: 2 - path: nodes/deployment/ASEMD/trajectory.h5 hash: md5 - md5: 12a5d06f241f0a66de2f5e518643af6f - size: 839641608 - - path: nodes/deployment/ASEMD/velocities_cache.json - hash: md5 - md5: 3c57ddb3cdf2b8b8fe7ea92c78290433 - size: 327902 + md5: c42ff8c94a2fe88d813557d5a7606192 + size: 309281360 deployment_ApaxJaxMD: cmd: zntrack run ipsuite.nodes.ApaxJaxMD --name deployment_ApaxJaxMD deps: @@ -27641,3 +27621,235 @@ stages: hash: md5 md5: 9ee335c752c4d5577011c881bff26eb5 size: 469216 + final_AddData: + cmd: zntrack run ipsuite.nodes.AddData --name final_AddData + deps: + - path: data/aimd_360K.extxyz + hash: md5 + md5: 381d0eed5fb9a93d07c2100df9f58c76 + size: 481107836 + params: + params.yaml: + final_AddData: + lines_to_read: + outs: + - path: nodes/final/AddData/atoms.h5 + hash: md5 + md5: 7326ed23cf6839c1d672dbb367af54be + size: 259998432 + - path: nodes/final/AddData/node-meta.json + hash: md5 + md5: ec9d185b8e804fd00984421b23a4173a + size: 48 + final_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.IndexSelection --name final_ConfigurationSelection + deps: + - path: nodes/final/AddData/atoms.h5 + hash: md5 + md5: 7326ed23cf6839c1d672dbb367af54be + size: 259998432 + - path: nodes/final/AddData/node-meta.json + hash: md5 + md5: ec9d185b8e804fd00984421b23a4173a + size: 48 + params: + params.yaml: + final_ConfigurationSelection: + indices: + _type: slice + value: + start: 2000 + step: 1 + stop: + outs: + - path: nodes/final/ConfigurationSelection/node-meta.json + hash: md5 + md5: f5f0853a8339091ba6981784e32847cf + size: 48 + - path: nodes/final/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: dac85c4754f4d96d05cd4a409413701e + size: 142046 + final_Prediction_1: + cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction_1 + deps: + - path: nodes/final/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: 35ffa5b767dab20caee6373082e5fbc6 + size: 48 + - path: nodes/final/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: 8fadc160ffc2750e0c9f5b4eec0efbdd + size: 1439 + - path: nodes/final/MLModel/apax_model + hash: md5 + md5: fc6478724baae5511444ef19ba52046d.dir + size: 42263349 + nfiles: 5 + - path: nodes/final/MLModel/log.csv + hash: md5 + md5: ba8606c8e6433646cb6f41d01cd48c20 + size: 365212 + - path: nodes/final/MLModel/metrics.json + hash: md5 + md5: b3a954129b7758dd2c948ca0bb851ead + size: 389 + - path: nodes/final/MLModel/node-meta.json + hash: md5 + md5: f94a40cd83088e14a67145d927f7576c + size: 48 + - path: nodes/final/MLModel/train.log + hash: md5 + md5: 30b0a7c6fe3e4413f4a25a824acec52d + size: 19 + - path: nodes/final/MLModel/train_atoms.extxyz + hash: md5 + md5: 62aefae4f1f98b786fd0043520826f43 + size: 18864393 + - path: nodes/final/MLModel/val_atoms.extxyz + hash: md5 + md5: a8f3d00578a4b86fc83b048a1d86dbfb + size: 5762003 + outs: + - path: nodes/final/Prediction_1/atoms.h5 + hash: md5 + md5: 5feda3e86eef2170c0eb4255a2b4b06e + size: 2193848 + - path: nodes/final/Prediction_1/node-meta.json + hash: md5 + md5: e57598c75d69d9a631068977a4baaf66 + size: 48 + final_PredictionMetrics_1: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics_1 + deps: + - path: nodes/final/Prediction_1/atoms.h5 + hash: md5 + md5: 5feda3e86eef2170c0eb4255a2b4b06e + size: 2193848 + - path: nodes/final/Prediction_1/node-meta.json + hash: md5 + md5: e57598c75d69d9a631068977a4baaf66 + size: 48 + outs: + - path: nodes/final/PredictionMetrics_1/deviat_stress.json + hash: md5 + md5: 99914b932bd37a50b983c5e7c90ae93b + size: 2 + - path: nodes/final/PredictionMetrics_1/energy.json + hash: md5 + md5: bad7f8725486676c2a829119b487000e + size: 191 + - path: nodes/final/PredictionMetrics_1/energy_df.csv + hash: md5 + md5: bb11bee85a60970b2e42f36f71d9a049 + size: 4273 + - path: nodes/final/PredictionMetrics_1/forces.json + hash: md5 + md5: 71476cadc47e13e579de12038b543d7d + size: 186 + - path: nodes/final/PredictionMetrics_1/forces_df.csv + hash: md5 + md5: c9e8c45ff69d75470bcdb210a5148524 + size: 5207205 + - path: nodes/final/PredictionMetrics_1/hydro_stress.json + hash: md5 + md5: 99914b932bd37a50b983c5e7c90ae93b + size: 2 + - path: nodes/final/PredictionMetrics_1/node-meta.json + hash: md5 + md5: 3d9462c8e5f4b772d994733be0f4bfad + size: 48 + - path: nodes/final/PredictionMetrics_1/plots + hash: md5 + md5: 5e97dc7bf28651135eedba911eac6a77.dir + size: 149023 + nfiles: 2 + - path: nodes/final/PredictionMetrics_1/stress.json + hash: md5 + md5: 99914b932bd37a50b983c5e7c90ae93b + size: 2 + - path: nodes/final/PredictionMetrics_1/stress_deviatoric_df.csv + hash: md5 + md5: a227d42afbcc590b4e949075cde4a5b6 + size: 3 + - path: nodes/final/PredictionMetrics_1/stress_df.csv + hash: md5 + md5: a227d42afbcc590b4e949075cde4a5b6 + size: 3 + - path: nodes/final/PredictionMetrics_1/stress_hydrostatic_df.csv + hash: md5 + md5: a227d42afbcc590b4e949075cde4a5b6 + size: 3 + final_ForceDecomposition_1: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition_1 + deps: + - path: nodes/final/Prediction_1/atoms.h5 + hash: md5 + md5: 5feda3e86eef2170c0eb4255a2b4b06e + size: 2193848 + - path: nodes/final/Prediction_1/node-meta.json + hash: md5 + md5: e57598c75d69d9a631068977a4baaf66 + size: 48 + outs: + - path: nodes/final/ForceDecomposition_1/histogram.png + hash: md5 + md5: 66fb291603b9f54e8472ee69e7f3591c + size: 125172 + - path: nodes/final/ForceDecomposition_1/node-meta.json + hash: md5 + md5: ec59bc2f25cc5c7ed1aed4a38a03581f + size: 48 + - path: nodes/final/ForceDecomposition_1/rot_force.png + hash: md5 + md5: 471307e427927f329222a8a2d602f154 + size: 95986 + - path: nodes/final/ForceDecomposition_1/rot_forces.json + hash: md5 + md5: 3ac2648bc3f24c3f105e118ae0dc329e + size: 188 + - path: nodes/final/ForceDecomposition_1/trans_force.png + hash: md5 + md5: 38429961952414ba84276c4309acd7ea + size: 81815 + - path: nodes/final/ForceDecomposition_1/trans_forces.json + hash: md5 + md5: 8fa5738777b0fb936fa4285d4d516452 + size: 188 + - path: nodes/final/ForceDecomposition_1/vib_force.png + hash: md5 + md5: 9f36e3800ecf798b23b67a94c555fe5e + size: 82915 + - path: nodes/final/ForceDecomposition_1/vib_forces.json + hash: md5 + md5: 7eee4b655d8e47e530be44302d99c15e + size: 192 + - path: nodes/final/ForceDecomposition_1/wasserstein_distance.json + hash: md5 + md5: 594ce802cb0c3d192fb65d7c9e43c3a5 + size: 548 + final_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name final_ConfigurationSelection_1 + deps: + - path: nodes/final/ConfigurationSelection/node-meta.json + hash: md5 + md5: f5f0853a8339091ba6981784e32847cf + size: 48 + - path: nodes/final/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: dac85c4754f4d96d05cd4a409413701e + size: 142046 + params: + params.yaml: + final_ConfigurationSelection_1: + n_configurations: 100 + seed: 1234 + outs: + - path: nodes/final/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: 35ffa5b767dab20caee6373082e5fbc6 + size: 48 + - path: nodes/final/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: 8fadc160ffc2750e0c9f5b4eec0efbdd + size: 1439 diff --git a/dvc.yaml b/dvc.yaml index fa832dc..0db3511 100644 --- a/dvc.yaml +++ b/dvc.yaml @@ -155,6 +155,18 @@ plots: x_label: epochs y: val_loss y_label: validation loss +- nodes/final/MLModel/log.csv: + template: dvc_plots/templates/y_log.json + x: epoch + x_label: epochs + y: val_loss + y_label: validation loss +- nodes/final/BoxScale/energies.csv: + x: x + x_label: Scale factor of the initial cell + y: y + y_label: predicted energy +- nodes/deployment/ASEMD/metrics_dict.csv: {} stages: AL2_0_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_0_ASEGeoOpt @@ -1467,6 +1479,156 @@ stages: params: - AL2_4_MLModel_1 - config/apax_al2_2.yaml: + AL2_5_ASEGeoOpt: + cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt + deps: + - nodes/AL2_4/ConfigurationSelection/node-meta.json + - nodes/AL2_4/ConfigurationSelection/selected_configurations.json + - nodes/AL2_5/ApaxEnsemble/node-meta.json + metrics: + - nodes/AL2_5/ASEGeoOpt/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ASEGeoOpt/model_outs + - nodes/AL2_5/ASEGeoOpt/trajectory.h5 + params: + - AL2_5_ASEGeoOpt + - AL2_5_ASEGeoOpt+checker_list+0 + AL2_5_ASEGeoOpt_1: + cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt_1 + deps: + - nodes/AL2_5/ASEGeoOpt/model_outs + - nodes/AL2_5/ASEGeoOpt/node-meta.json + - nodes/AL2_5/ASEGeoOpt/trajectory.h5 + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + metrics: + - nodes/AL2_5/ASEGeoOpt_1/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ASEGeoOpt_1/model_outs + - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + params: + - AL2_5_ASEGeoOpt_1 + AL2_5_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_5_ASEMD + deps: + - nodes/AL2_5/ASEGeoOpt_1/model_outs + - nodes/AL2_5/ASEGeoOpt_1/node-meta.json + - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_5/ApaxEnsemble/node-meta.json + metrics: + - nodes/AL2_5/ASEMD/node-meta.json: + cache: false + - nodes/AL2_5/ASEMD/steps_before_stopping.json: + cache: false + outs: + - nodes/AL2_5/ASEMD/metrics_dict.csv + - nodes/AL2_5/ASEMD/model + - nodes/AL2_5/ASEMD/trajectory.h5 + params: + - AL2_5_ASEMD + - AL2_5_ASEMD+checker_list+0 + - AL2_5_ASEMD+modifier+0 + - AL2_5_ASEMD+modifier+1 + - AL2_5_ASEMD+thermostat + AL2_5_ApaxEnsemble: + cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_5_ApaxEnsemble + deps: + - nodes/AL2_5/MLModel/apax_model + - nodes/AL2_5/MLModel/log.csv + - nodes/AL2_5/MLModel/metrics.json + - nodes/AL2_5/MLModel/node-meta.json + - nodes/AL2_5/MLModel/train.log + - nodes/AL2_5/MLModel/train_atoms.extxyz + - nodes/AL2_5/MLModel/val_atoms.extxyz + - nodes/AL2_5/MLModel_1/apax_model + - nodes/AL2_5/MLModel_1/log.csv + - nodes/AL2_5/MLModel_1/metrics.json + - nodes/AL2_5/MLModel_1/node-meta.json + - nodes/AL2_5/MLModel_1/train.log + - nodes/AL2_5/MLModel_1/train_atoms.extxyz + - nodes/AL2_5/MLModel_1/val_atoms.extxyz + metrics: + - nodes/AL2_5/ApaxEnsemble/node-meta.json: + cache: false + AL2_5_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/AL2_5/ConfigurationSelection_1/node-meta.json + - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/selection.png + metrics: + - nodes/AL2_5/CP2KSinglePoint/node-meta.json: + cache: false + outs: + - nodes/AL2_5/CP2KSinglePoint/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint/cp2k + params: + - cp2k.yaml: + AL2_5_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint_1 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/AL2_5/ConfigurationSelection_2/node-meta.json + - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json + metrics: + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json: + cache: false + outs: + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + params: + - cp2k.yaml: + AL2_5_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_5_ConfigurationSelection + deps: + - nodes/AL2_5/ASEMD/metrics_dict.csv + - nodes/AL2_5/ASEMD/model + - nodes/AL2_5/ASEMD/node-meta.json + - nodes/AL2_5/ASEMD/steps_before_stopping.json + - nodes/AL2_5/ASEMD/trajectory.h5 + metrics: + - nodes/AL2_5/ConfigurationSelection/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + params: + - AL2_5_ConfigurationSelection + AL2_5_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_5_ConfigurationSelection_1 + deps: + - nodes/AL2_5/ConfigurationSelection/node-meta.json + - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + metrics: + - nodes/AL2_5/ConfigurationSelection_1/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/selection.png + params: + - AL2_5_ConfigurationSelection_1 + AL2_5_ConfigurationSelection_2: + cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_5_ConfigurationSelection_2 + deps: + - nodes/AL2_5/ConfigurationSelection/node-meta.json + - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/node-meta.json + - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/selection.png + metrics: + - nodes/AL2_5/ConfigurationSelection_2/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json + params: + - AL2_5_ConfigurationSelection_2 AL2_5_MLModel: cmd: zntrack run ipsuite.nodes.Apax --name AL2_5_MLModel deps: @@ -3305,313 +3467,573 @@ stages: - nodes/bootstrap_1/ConfigurationSelection_2/selected_configurations.json params: - bootstrap_1_ConfigurationSelection_2 - volume_scan_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name volume_scan_ASEMD + deployment_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name deployment_ASEMD deps: - nodes/ASEGeoOpt/model_outs - nodes/ASEGeoOpt/node-meta.json - nodes/ASEGeoOpt/trajectory.h5 - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json + - nodes/final/MLModel/apax_model + - nodes/final/MLModel/log.csv + - nodes/final/MLModel/metrics.json + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/train.log + - nodes/final/MLModel/train_atoms.extxyz + - nodes/final/MLModel/val_atoms.extxyz metrics: - - nodes/volume_scan/ASEMD/node-meta.json: + - nodes/deployment/ASEMD/node-meta.json: cache: false - - nodes/volume_scan/ASEMD/steps_before_stopping.json: + - nodes/deployment/ASEMD/steps_before_stopping.json: cache: false outs: + - nodes/deployment/ASEMD/metrics_dict.csv + - nodes/deployment/ASEMD/model + - nodes/deployment/ASEMD/trajectory.h5 + params: + - deployment_ASEMD + - deployment_ASEMD+thermostat + evaluation_BoxScale: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale + deps: + - nodes/AL_0/EnsembleModel/node-meta.json + - nodes/AL_0/EnsembleModel/uuid.json - nodes/volume_scan/ASEMD/metrics_dict.csv - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale/atoms.h5 + - nodes/evaluation/BoxScale/energies.csv + - nodes/evaluation/BoxScale/energy.png + - nodes/evaluation/BoxScale/model params: - - volume_scan_ASEMD - - volume_scan_ASEMD+checker_list+0 - - volume_scan_ASEMD+thermostat - volume_scan_BoxScale: - cmd: zntrack run ipsuite.nodes.BoxScale --name volume_scan_BoxScale + - evaluation_BoxScale + - evaluation_BoxScale+mapping + evaluation_BoxScale_1: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_1 deps: - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json + - nodes/AL_1/EnsembleModel/node-meta.json + - nodes/AL_1/EnsembleModel/uuid.json - nodes/volume_scan/ASEMD/metrics_dict.csv - nodes/volume_scan/ASEMD/model - nodes/volume_scan/ASEMD/node-meta.json - nodes/volume_scan/ASEMD/steps_before_stopping.json - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/volume_scan/BoxScale/node-meta.json: + - nodes/evaluation/BoxScale_1/node-meta.json: cache: false outs: - - nodes/volume_scan/BoxScale/atoms.h5 - - nodes/volume_scan/BoxScale/energies.csv - - nodes/volume_scan/BoxScale/energy.png - - nodes/volume_scan/BoxScale/model + - nodes/evaluation/BoxScale_1/atoms.h5 + - nodes/evaluation/BoxScale_1/energies.csv + - nodes/evaluation/BoxScale_1/energy.png + - nodes/evaluation/BoxScale_1/model params: - - volume_scan_BoxScale - - volume_scan_BoxScale+mapping - volume_scan_CP2KSinglePoint: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name volume_scan_CP2KSinglePoint + - evaluation_BoxScale_1 + - evaluation_BoxScale_1+mapping + evaluation_BoxScale_10: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_10 deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - - nodes/volume_scan/BoxScale/atoms.h5 - - nodes/volume_scan/BoxScale/energies.csv - - nodes/volume_scan/BoxScale/energy.png - - nodes/volume_scan/BoxScale/model - - nodes/volume_scan/BoxScale/node-meta.json + - nodes/AL2_3/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/volume_scan/CP2KSinglePoint/node-meta.json: + - nodes/evaluation/BoxScale_10/node-meta.json: cache: false outs: - - nodes/volume_scan/CP2KSinglePoint/atoms.h5 - - nodes/volume_scan/CP2KSinglePoint/cp2k + - nodes/evaluation/BoxScale_10/atoms.h5 + - nodes/evaluation/BoxScale_10/energies.csv + - nodes/evaluation/BoxScale_10/energy.png + - nodes/evaluation/BoxScale_10/model params: - - cp2k.yaml: - AL2_5_ApaxEnsemble: - cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_5_ApaxEnsemble + - evaluation_BoxScale_10 + - evaluation_BoxScale_10+mapping + evaluation_BoxScale_11: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_11 deps: - - nodes/AL2_5/MLModel/apax_model - - nodes/AL2_5/MLModel/log.csv - - nodes/AL2_5/MLModel/metrics.json - - nodes/AL2_5/MLModel/node-meta.json - - nodes/AL2_5/MLModel/train.log - - nodes/AL2_5/MLModel/train_atoms.extxyz - - nodes/AL2_5/MLModel/val_atoms.extxyz - - nodes/AL2_5/MLModel_1/apax_model - - nodes/AL2_5/MLModel_1/log.csv - - nodes/AL2_5/MLModel_1/metrics.json - - nodes/AL2_5/MLModel_1/node-meta.json - - nodes/AL2_5/MLModel_1/train.log - - nodes/AL2_5/MLModel_1/train_atoms.extxyz - - nodes/AL2_5/MLModel_1/val_atoms.extxyz - metrics: - - nodes/AL2_5/ApaxEnsemble/node-meta.json: + - nodes/AL2_4/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_11/node-meta.json: cache: false - AL2_5_ASEGeoOpt: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt + outs: + - nodes/evaluation/BoxScale_11/atoms.h5 + - nodes/evaluation/BoxScale_11/energies.csv + - nodes/evaluation/BoxScale_11/energy.png + - nodes/evaluation/BoxScale_11/model + params: + - evaluation_BoxScale_11 + - evaluation_BoxScale_11+mapping + evaluation_BoxScale_12: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_12 deps: - - nodes/AL2_4/ConfigurationSelection/node-meta.json - - nodes/AL2_4/ConfigurationSelection/selected_configurations.json - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_12/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_12/atoms.h5 + - nodes/evaluation/BoxScale_12/energies.csv + - nodes/evaluation/BoxScale_12/energy.png + - nodes/evaluation/BoxScale_12/model params: - - AL2_5_ASEGeoOpt - - AL2_5_ASEGeoOpt+checker_list+0 + - evaluation_BoxScale_12 + - evaluation_BoxScale_12+mapping + evaluation_BoxScale_2: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_2 + deps: + - nodes/AL_2/EnsembleModel/node-meta.json + - nodes/AL_2/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_2/node-meta.json: + cache: false outs: - - nodes/AL2_5/ASEGeoOpt/model_outs - - nodes/AL2_5/ASEGeoOpt/trajectory.h5 + - nodes/evaluation/BoxScale_2/atoms.h5 + - nodes/evaluation/BoxScale_2/energies.csv + - nodes/evaluation/BoxScale_2/energy.png + - nodes/evaluation/BoxScale_2/model + params: + - evaluation_BoxScale_2 + - evaluation_BoxScale_2+mapping + evaluation_BoxScale_3: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_3 + deps: + - nodes/AL_3/EnsembleModel/node-meta.json + - nodes/AL_3/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/AL2_5/ASEGeoOpt/node-meta.json: + - nodes/evaluation/BoxScale_3/node-meta.json: cache: false - AL2_5_ASEGeoOpt_1: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt_1 + outs: + - nodes/evaluation/BoxScale_3/atoms.h5 + - nodes/evaluation/BoxScale_3/energies.csv + - nodes/evaluation/BoxScale_3/energy.png + - nodes/evaluation/BoxScale_3/model + params: + - evaluation_BoxScale_3 + - evaluation_BoxScale_3+mapping + evaluation_BoxScale_4: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_4 deps: - - nodes/AL2_5/ASEGeoOpt/model_outs - - nodes/AL2_5/ASEGeoOpt/node-meta.json - - nodes/AL2_5/ASEGeoOpt/trajectory.h5 - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json + - nodes/AL_4/EnsembleModel/node-meta.json + - nodes/AL_4/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_4/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_4/atoms.h5 + - nodes/evaluation/BoxScale_4/energies.csv + - nodes/evaluation/BoxScale_4/energy.png + - nodes/evaluation/BoxScale_4/model params: - - AL2_5_ASEGeoOpt_1 + - evaluation_BoxScale_4 + - evaluation_BoxScale_4+mapping + evaluation_BoxScale_5: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_5 + deps: + - nodes/AL_5/EnsembleModel/node-meta.json + - nodes/AL_5/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_5/node-meta.json: + cache: false outs: - - nodes/AL2_5/ASEGeoOpt_1/model_outs - - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + - nodes/evaluation/BoxScale_5/atoms.h5 + - nodes/evaluation/BoxScale_5/energies.csv + - nodes/evaluation/BoxScale_5/energy.png + - nodes/evaluation/BoxScale_5/model + params: + - evaluation_BoxScale_5 + - evaluation_BoxScale_5+mapping + evaluation_BoxScale_6: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_6 + deps: + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/AL2_5/ASEGeoOpt_1/node-meta.json: + - nodes/evaluation/BoxScale_6/node-meta.json: cache: false - AL2_5_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_5_ASEMD + outs: + - nodes/evaluation/BoxScale_6/atoms.h5 + - nodes/evaluation/BoxScale_6/energies.csv + - nodes/evaluation/BoxScale_6/energy.png + - nodes/evaluation/BoxScale_6/model + params: + - evaluation_BoxScale_6 + - evaluation_BoxScale_6+mapping + evaluation_BoxScale_7: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_7 deps: - - nodes/AL2_5/ASEGeoOpt_1/model_outs - - nodes/AL2_5/ASEGeoOpt_1/node-meta.json - - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 - - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/AL2_0/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_7/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_7/atoms.h5 + - nodes/evaluation/BoxScale_7/energies.csv + - nodes/evaluation/BoxScale_7/energy.png + - nodes/evaluation/BoxScale_7/model params: - - AL2_5_ASEMD - - AL2_5_ASEMD+checker_list+0 - - AL2_5_ASEMD+modifier+0 - - AL2_5_ASEMD+modifier+1 - - AL2_5_ASEMD+thermostat + - evaluation_BoxScale_7 + - evaluation_BoxScale_7+mapping + evaluation_BoxScale_8: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_8 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_8/node-meta.json: + cache: false outs: - - nodes/AL2_5/ASEMD/metrics_dict.csv - - nodes/AL2_5/ASEMD/model - - nodes/AL2_5/ASEMD/trajectory.h5 + - nodes/evaluation/BoxScale_8/atoms.h5 + - nodes/evaluation/BoxScale_8/energies.csv + - nodes/evaluation/BoxScale_8/energy.png + - nodes/evaluation/BoxScale_8/model + params: + - evaluation_BoxScale_8 + - evaluation_BoxScale_8+mapping + evaluation_BoxScale_9: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_9 + deps: + - nodes/AL2_2/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/AL2_5/ASEMD/node-meta.json: + - nodes/evaluation/BoxScale_9/node-meta.json: cache: false - - nodes/AL2_5/ASEMD/steps_before_stopping.json: + outs: + - nodes/evaluation/BoxScale_9/atoms.h5 + - nodes/evaluation/BoxScale_9/energies.csv + - nodes/evaluation/BoxScale_9/energy.png + - nodes/evaluation/BoxScale_9/model + params: + - evaluation_BoxScale_9 + - evaluation_BoxScale_9+mapping + evaluation_ForceDecomposition: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition + deps: + - nodes/evaluation/Prediction/atoms.h5 + - nodes/evaluation/Prediction/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition/node-meta.json: cache: false - AL2_5_ConfigurationSelection: - cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_5_ConfigurationSelection + - nodes/evaluation/ForceDecomposition/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition/histogram.png + - nodes/evaluation/ForceDecomposition/rot_force.png + - nodes/evaluation/ForceDecomposition/trans_force.png + - nodes/evaluation/ForceDecomposition/vib_force.png + evaluation_ForceDecomposition_1: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_1 deps: - - nodes/AL2_5/ASEMD/metrics_dict.csv - - nodes/AL2_5/ASEMD/model - - nodes/AL2_5/ASEMD/node-meta.json - - nodes/AL2_5/ASEMD/steps_before_stopping.json - - nodes/AL2_5/ASEMD/trajectory.h5 - params: - - AL2_5_ConfigurationSelection + - nodes/evaluation/Prediction_1/atoms.h5 + - nodes/evaluation/Prediction_1/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_1/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/wasserstein_distance.json: + cache: false outs: - - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + - nodes/evaluation/ForceDecomposition_1/histogram.png + - nodes/evaluation/ForceDecomposition_1/rot_force.png + - nodes/evaluation/ForceDecomposition_1/trans_force.png + - nodes/evaluation/ForceDecomposition_1/vib_force.png + evaluation_ForceDecomposition_10: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_10 + deps: + - nodes/evaluation/Prediction_10/atoms.h5 + - nodes/evaluation/Prediction_10/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_10/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_10/histogram.png + - nodes/evaluation/ForceDecomposition_10/rot_force.png + - nodes/evaluation/ForceDecomposition_10/trans_force.png + - nodes/evaluation/ForceDecomposition_10/vib_force.png + evaluation_ForceDecomposition_11: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_11 + deps: + - nodes/evaluation/Prediction_11/atoms.h5 + - nodes/evaluation/Prediction_11/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_11/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_11/histogram.png + - nodes/evaluation/ForceDecomposition_11/rot_force.png + - nodes/evaluation/ForceDecomposition_11/trans_force.png + - nodes/evaluation/ForceDecomposition_11/vib_force.png + evaluation_ForceDecomposition_12: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_12 + deps: + - nodes/evaluation/Prediction_12/atoms.h5 + - nodes/evaluation/Prediction_12/node-meta.json metrics: - - nodes/AL2_5/ConfigurationSelection/node-meta.json: + - nodes/evaluation/ForceDecomposition_12/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/wasserstein_distance.json: cache: false - AL2_5_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_5_ConfigurationSelection_1 - deps: - - nodes/AL2_5/ConfigurationSelection/node-meta.json - - nodes/AL2_5/ConfigurationSelection/selected_configurations.json - params: - - AL2_5_ConfigurationSelection_1 outs: - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/selection.png + - nodes/evaluation/ForceDecomposition_12/histogram.png + - nodes/evaluation/ForceDecomposition_12/rot_force.png + - nodes/evaluation/ForceDecomposition_12/trans_force.png + - nodes/evaluation/ForceDecomposition_12/vib_force.png + evaluation_ForceDecomposition_2: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_2 + deps: + - nodes/evaluation/Prediction_2/atoms.h5 + - nodes/evaluation/Prediction_2/node-meta.json metrics: - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json: + - nodes/evaluation/ForceDecomposition_2/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/wasserstein_distance.json: cache: false - AL2_5_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_5_ConfigurationSelection_2 - deps: - - nodes/AL2_5/ConfigurationSelection/node-meta.json - - nodes/AL2_5/ConfigurationSelection/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/selection.png - params: - - AL2_5_ConfigurationSelection_2 outs: - - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json + - nodes/evaluation/ForceDecomposition_2/histogram.png + - nodes/evaluation/ForceDecomposition_2/rot_force.png + - nodes/evaluation/ForceDecomposition_2/trans_force.png + - nodes/evaluation/ForceDecomposition_2/vib_force.png + evaluation_ForceDecomposition_3: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_3 + deps: + - nodes/evaluation/Prediction_3/atoms.h5 + - nodes/evaluation/Prediction_3/node-meta.json metrics: - - nodes/AL2_5/ConfigurationSelection_2/node-meta.json: + - nodes/evaluation/ForceDecomposition_3/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/wasserstein_distance.json: cache: false - AL2_5_CP2KSinglePoint: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/selection.png - params: - - cp2k.yaml: outs: - - nodes/AL2_5/CP2KSinglePoint/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint/cp2k + - nodes/evaluation/ForceDecomposition_3/histogram.png + - nodes/evaluation/ForceDecomposition_3/rot_force.png + - nodes/evaluation/ForceDecomposition_3/trans_force.png + - nodes/evaluation/ForceDecomposition_3/vib_force.png + evaluation_ForceDecomposition_4: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_4 + deps: + - nodes/evaluation/Prediction_4/atoms.h5 + - nodes/evaluation/Prediction_4/node-meta.json metrics: - - nodes/AL2_5/CP2KSinglePoint/node-meta.json: + - nodes/evaluation/ForceDecomposition_4/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/wasserstein_distance.json: cache: false - AL2_5_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_5/ConfigurationSelection_2/node-meta.json - - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json - params: - - cp2k.yaml: outs: - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/evaluation/ForceDecomposition_4/histogram.png + - nodes/evaluation/ForceDecomposition_4/rot_force.png + - nodes/evaluation/ForceDecomposition_4/trans_force.png + - nodes/evaluation/ForceDecomposition_4/vib_force.png + evaluation_ForceDecomposition_5: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_5 + deps: + - nodes/evaluation/Prediction_5/atoms.h5 + - nodes/evaluation/Prediction_5/node-meta.json metrics: - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json: + - nodes/evaluation/ForceDecomposition_5/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/wasserstein_distance.json: cache: false - evaluation_Prediction: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/EnsembleModel/node-meta.json - - nodes/AL_0/EnsembleModel/uuid.json outs: - - nodes/evaluation/Prediction/atoms.h5 + - nodes/evaluation/ForceDecomposition_5/histogram.png + - nodes/evaluation/ForceDecomposition_5/rot_force.png + - nodes/evaluation/ForceDecomposition_5/trans_force.png + - nodes/evaluation/ForceDecomposition_5/vib_force.png + evaluation_ForceDecomposition_6: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_6 + deps: + - nodes/evaluation/Prediction_6/atoms.h5 + - nodes/evaluation/Prediction_6/node-meta.json metrics: - - nodes/evaluation/Prediction/node-meta.json: + - nodes/evaluation/ForceDecomposition_6/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/wasserstein_distance.json: cache: false - evaluation_PredictionMetrics: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics - deps: - - nodes/evaluation/Prediction/atoms.h5 - - nodes/evaluation/Prediction/node-meta.json outs: - - nodes/evaluation/PredictionMetrics/energy_df.csv - - nodes/evaluation/PredictionMetrics/forces_df.csv - - nodes/evaluation/PredictionMetrics/plots - - nodes/evaluation/PredictionMetrics/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics/stress_df.csv - - nodes/evaluation/PredictionMetrics/stress_hydrostatic_df.csv + - nodes/evaluation/ForceDecomposition_6/histogram.png + - nodes/evaluation/ForceDecomposition_6/rot_force.png + - nodes/evaluation/ForceDecomposition_6/trans_force.png + - nodes/evaluation/ForceDecomposition_6/vib_force.png + evaluation_ForceDecomposition_7: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_7 + deps: + - nodes/evaluation/Prediction_7/atoms.h5 + - nodes/evaluation/Prediction_7/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics/energy.json: + - nodes/evaluation/ForceDecomposition_7/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics/forces.json: + - nodes/evaluation/ForceDecomposition_7/rot_forces.json: cache: false - - nodes/evaluation/PredictionMetrics/hydro_stress.json: + - nodes/evaluation/ForceDecomposition_7/trans_forces.json: cache: false - - nodes/evaluation/PredictionMetrics/node-meta.json: + - nodes/evaluation/ForceDecomposition_7/vib_forces.json: cache: false - - nodes/evaluation/PredictionMetrics/stress.json: + - nodes/evaluation/ForceDecomposition_7/wasserstein_distance.json: cache: false - evaluation_ForceDecomposition: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition - deps: - - nodes/evaluation/Prediction/atoms.h5 - - nodes/evaluation/Prediction/node-meta.json outs: - - nodes/evaluation/ForceDecomposition/histogram.png - - nodes/evaluation/ForceDecomposition/rot_force.png - - nodes/evaluation/ForceDecomposition/trans_force.png - - nodes/evaluation/ForceDecomposition/vib_force.png + - nodes/evaluation/ForceDecomposition_7/histogram.png + - nodes/evaluation/ForceDecomposition_7/rot_force.png + - nodes/evaluation/ForceDecomposition_7/trans_force.png + - nodes/evaluation/ForceDecomposition_7/vib_force.png + evaluation_ForceDecomposition_8: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_8 + deps: + - nodes/evaluation/Prediction_8/atoms.h5 + - nodes/evaluation/Prediction_8/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition/node-meta.json: + - nodes/evaluation/ForceDecomposition_8/node-meta.json: cache: false - - nodes/evaluation/ForceDecomposition/rot_forces.json: + - nodes/evaluation/ForceDecomposition_8/rot_forces.json: cache: false - - nodes/evaluation/ForceDecomposition/trans_forces.json: + - nodes/evaluation/ForceDecomposition_8/trans_forces.json: cache: false - - nodes/evaluation/ForceDecomposition/vib_forces.json: + - nodes/evaluation/ForceDecomposition_8/vib_forces.json: cache: false - - nodes/evaluation/ForceDecomposition/wasserstein_distance.json: + - nodes/evaluation/ForceDecomposition_8/wasserstein_distance.json: cache: false - evaluation_BoxScale: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale - deps: - - nodes/AL_0/EnsembleModel/node-meta.json - - nodes/AL_0/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale - - evaluation_BoxScale+mapping outs: - - nodes/evaluation/BoxScale/atoms.h5 - - nodes/evaluation/BoxScale/energies.csv - - nodes/evaluation/BoxScale/energy.png - - nodes/evaluation/BoxScale/model + - nodes/evaluation/ForceDecomposition_8/histogram.png + - nodes/evaluation/ForceDecomposition_8/rot_force.png + - nodes/evaluation/ForceDecomposition_8/trans_force.png + - nodes/evaluation/ForceDecomposition_8/vib_force.png + evaluation_ForceDecomposition_9: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_9 + deps: + - nodes/evaluation/Prediction_9/atoms.h5 + - nodes/evaluation/Prediction_9/node-meta.json metrics: - - nodes/evaluation/BoxScale/node-meta.json: + - nodes/evaluation/ForceDecomposition_9/node-meta.json: cache: false - evaluation_Prediction_1: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_1 + - nodes/evaluation/ForceDecomposition_9/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_9/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_9/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_9/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_9/histogram.png + - nodes/evaluation/ForceDecomposition_9/rot_force.png + - nodes/evaluation/ForceDecomposition_9/trans_force.png + - nodes/evaluation/ForceDecomposition_9/vib_force.png + evaluation_Prediction: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k @@ -3627,25 +4049,43 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/EnsembleModel/node-meta.json - - nodes/AL_1/EnsembleModel/uuid.json + - nodes/AL_0/EnsembleModel/node-meta.json + - nodes/AL_0/EnsembleModel/uuid.json + metrics: + - nodes/evaluation/Prediction/node-meta.json: + cache: false outs: - - nodes/evaluation/Prediction_1/atoms.h5 + - nodes/evaluation/Prediction/atoms.h5 + evaluation_PredictionMetrics: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics + deps: + - nodes/evaluation/Prediction/atoms.h5 + - nodes/evaluation/Prediction/node-meta.json metrics: - - nodes/evaluation/Prediction_1/node-meta.json: + - nodes/evaluation/PredictionMetrics/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics/stress.json: cache: false + outs: + - nodes/evaluation/PredictionMetrics/energy_df.csv + - nodes/evaluation/PredictionMetrics/forces_df.csv + - nodes/evaluation/PredictionMetrics/plots + - nodes/evaluation/PredictionMetrics/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics/stress_df.csv + - nodes/evaluation/PredictionMetrics/stress_hydrostatic_df.csv evaluation_PredictionMetrics_1: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_1 deps: - nodes/evaluation/Prediction_1/atoms.h5 - nodes/evaluation/Prediction_1/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_1/energy_df.csv - - nodes/evaluation/PredictionMetrics_1/forces_df.csv - - nodes/evaluation/PredictionMetrics_1/plots - - nodes/evaluation/PredictionMetrics_1/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_1/stress_df.csv - - nodes/evaluation/PredictionMetrics_1/stress_hydrostatic_df.csv metrics: - nodes/evaluation/PredictionMetrics_1/deviat_stress.json: cache: false @@ -3659,84 +4099,93 @@ stages: cache: false - nodes/evaluation/PredictionMetrics_1/stress.json: cache: false - evaluation_ForceDecomposition_1: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_1 - deps: - - nodes/evaluation/Prediction_1/atoms.h5 - - nodes/evaluation/Prediction_1/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_1/histogram.png - - nodes/evaluation/ForceDecomposition_1/rot_force.png - - nodes/evaluation/ForceDecomposition_1/trans_force.png - - nodes/evaluation/ForceDecomposition_1/vib_force.png + - nodes/evaluation/PredictionMetrics_1/energy_df.csv + - nodes/evaluation/PredictionMetrics_1/forces_df.csv + - nodes/evaluation/PredictionMetrics_1/plots + - nodes/evaluation/PredictionMetrics_1/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_1/stress_df.csv + - nodes/evaluation/PredictionMetrics_1/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_10: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_10 + deps: + - nodes/evaluation/Prediction_10/atoms.h5 + - nodes/evaluation/Prediction_10/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_1/node-meta.json: + - nodes/evaluation/PredictionMetrics_10/deviat_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_1/rot_forces.json: + - nodes/evaluation/PredictionMetrics_10/energy.json: cache: false - - nodes/evaluation/ForceDecomposition_1/trans_forces.json: + - nodes/evaluation/PredictionMetrics_10/forces.json: cache: false - - nodes/evaluation/ForceDecomposition_1/vib_forces.json: + - nodes/evaluation/PredictionMetrics_10/hydro_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_1/wasserstein_distance.json: + - nodes/evaluation/PredictionMetrics_10/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_10/stress.json: cache: false - evaluation_BoxScale_1: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_1 - deps: - - nodes/AL_1/EnsembleModel/node-meta.json - - nodes/AL_1/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_1 - - evaluation_BoxScale_1+mapping outs: - - nodes/evaluation/BoxScale_1/atoms.h5 - - nodes/evaluation/BoxScale_1/energies.csv - - nodes/evaluation/BoxScale_1/energy.png - - nodes/evaluation/BoxScale_1/model + - nodes/evaluation/PredictionMetrics_10/energy_df.csv + - nodes/evaluation/PredictionMetrics_10/forces_df.csv + - nodes/evaluation/PredictionMetrics_10/plots + - nodes/evaluation/PredictionMetrics_10/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_10/stress_df.csv + - nodes/evaluation/PredictionMetrics_10/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_11: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_11 + deps: + - nodes/evaluation/Prediction_11/atoms.h5 + - nodes/evaluation/Prediction_11/node-meta.json metrics: - - nodes/evaluation/BoxScale_1/node-meta.json: + - nodes/evaluation/PredictionMetrics_11/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_11/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_11/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_11/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_11/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_11/stress.json: cache: false - evaluation_Prediction_2: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_2 - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/EnsembleModel/node-meta.json - - nodes/AL_2/EnsembleModel/uuid.json outs: - - nodes/evaluation/Prediction_2/atoms.h5 + - nodes/evaluation/PredictionMetrics_11/energy_df.csv + - nodes/evaluation/PredictionMetrics_11/forces_df.csv + - nodes/evaluation/PredictionMetrics_11/plots + - nodes/evaluation/PredictionMetrics_11/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_11/stress_df.csv + - nodes/evaluation/PredictionMetrics_11/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_12: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_12 + deps: + - nodes/evaluation/Prediction_12/atoms.h5 + - nodes/evaluation/Prediction_12/node-meta.json metrics: - - nodes/evaluation/Prediction_2/node-meta.json: + - nodes/evaluation/PredictionMetrics_12/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_12/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_12/forces.json: cache: false + - nodes/evaluation/PredictionMetrics_12/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_12/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_12/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_12/energy_df.csv + - nodes/evaluation/PredictionMetrics_12/forces_df.csv + - nodes/evaluation/PredictionMetrics_12/plots + - nodes/evaluation/PredictionMetrics_12/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_12/stress_df.csv + - nodes/evaluation/PredictionMetrics_12/stress_hydrostatic_df.csv evaluation_PredictionMetrics_2: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_2 deps: - nodes/evaluation/Prediction_2/atoms.h5 - nodes/evaluation/Prediction_2/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_2/energy_df.csv - - nodes/evaluation/PredictionMetrics_2/forces_df.csv - - nodes/evaluation/PredictionMetrics_2/plots - - nodes/evaluation/PredictionMetrics_2/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_2/stress_df.csv - - nodes/evaluation/PredictionMetrics_2/stress_hydrostatic_df.csv metrics: - nodes/evaluation/PredictionMetrics_2/deviat_stress.json: cache: false @@ -3748,86 +4197,20 @@ stages: cache: false - nodes/evaluation/PredictionMetrics_2/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_2/stress.json: - cache: false - evaluation_ForceDecomposition_2: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_2 - deps: - - nodes/evaluation/Prediction_2/atoms.h5 - - nodes/evaluation/Prediction_2/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_2/histogram.png - - nodes/evaluation/ForceDecomposition_2/rot_force.png - - nodes/evaluation/ForceDecomposition_2/trans_force.png - - nodes/evaluation/ForceDecomposition_2/vib_force.png - metrics: - - nodes/evaluation/ForceDecomposition_2/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/wasserstein_distance.json: - cache: false - evaluation_BoxScale_2: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_2 - deps: - - nodes/AL_2/EnsembleModel/node-meta.json - - nodes/AL_2/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_2 - - evaluation_BoxScale_2+mapping - outs: - - nodes/evaluation/BoxScale_2/atoms.h5 - - nodes/evaluation/BoxScale_2/energies.csv - - nodes/evaluation/BoxScale_2/energy.png - - nodes/evaluation/BoxScale_2/model - metrics: - - nodes/evaluation/BoxScale_2/node-meta.json: - cache: false - evaluation_Prediction_3: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_3 - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/EnsembleModel/node-meta.json - - nodes/AL_3/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_3/atoms.h5 - metrics: - - nodes/evaluation/Prediction_3/node-meta.json: - cache: false + - nodes/evaluation/PredictionMetrics_2/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_2/energy_df.csv + - nodes/evaluation/PredictionMetrics_2/forces_df.csv + - nodes/evaluation/PredictionMetrics_2/plots + - nodes/evaluation/PredictionMetrics_2/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_2/stress_df.csv + - nodes/evaluation/PredictionMetrics_2/stress_hydrostatic_df.csv evaluation_PredictionMetrics_3: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_3 deps: - nodes/evaluation/Prediction_3/atoms.h5 - nodes/evaluation/Prediction_3/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_3/energy_df.csv - - nodes/evaluation/PredictionMetrics_3/forces_df.csv - - nodes/evaluation/PredictionMetrics_3/plots - - nodes/evaluation/PredictionMetrics_3/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_3/stress_df.csv - - nodes/evaluation/PredictionMetrics_3/stress_hydrostatic_df.csv metrics: - nodes/evaluation/PredictionMetrics_3/deviat_stress.json: cache: false @@ -3841,77 +4224,31 @@ stages: cache: false - nodes/evaluation/PredictionMetrics_3/stress.json: cache: false - evaluation_ForceDecomposition_3: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_3 - deps: - - nodes/evaluation/Prediction_3/atoms.h5 - - nodes/evaluation/Prediction_3/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_3/histogram.png - - nodes/evaluation/ForceDecomposition_3/rot_force.png - - nodes/evaluation/ForceDecomposition_3/trans_force.png - - nodes/evaluation/ForceDecomposition_3/vib_force.png + - nodes/evaluation/PredictionMetrics_3/energy_df.csv + - nodes/evaluation/PredictionMetrics_3/forces_df.csv + - nodes/evaluation/PredictionMetrics_3/plots + - nodes/evaluation/PredictionMetrics_3/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_3/stress_df.csv + - nodes/evaluation/PredictionMetrics_3/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_4: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_4 + deps: + - nodes/evaluation/Prediction_4/atoms.h5 + - nodes/evaluation/Prediction_4/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_3/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/rot_forces.json: + - nodes/evaluation/PredictionMetrics_4/deviat_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_3/trans_forces.json: + - nodes/evaluation/PredictionMetrics_4/energy.json: cache: false - - nodes/evaluation/ForceDecomposition_3/vib_forces.json: + - nodes/evaluation/PredictionMetrics_4/forces.json: cache: false - - nodes/evaluation/ForceDecomposition_3/wasserstein_distance.json: + - nodes/evaluation/PredictionMetrics_4/hydro_stress.json: cache: false - evaluation_BoxScale_3: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_3 - deps: - - nodes/AL_3/EnsembleModel/node-meta.json - - nodes/AL_3/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_3 - - evaluation_BoxScale_3+mapping - outs: - - nodes/evaluation/BoxScale_3/atoms.h5 - - nodes/evaluation/BoxScale_3/energies.csv - - nodes/evaluation/BoxScale_3/energy.png - - nodes/evaluation/BoxScale_3/model - metrics: - - nodes/evaluation/BoxScale_3/node-meta.json: + - nodes/evaluation/PredictionMetrics_4/node-meta.json: cache: false - evaluation_Prediction_4: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_4 - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_4/EnsembleModel/node-meta.json - - nodes/AL_4/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_4/atoms.h5 - metrics: - - nodes/evaluation/Prediction_4/node-meta.json: + - nodes/evaluation/PredictionMetrics_4/stress.json: cache: false - evaluation_PredictionMetrics_4: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_4 - deps: - - nodes/evaluation/Prediction_4/atoms.h5 - - nodes/evaluation/Prediction_4/node-meta.json outs: - nodes/evaluation/PredictionMetrics_4/energy_df.csv - nodes/evaluation/PredictionMetrics_4/forces_df.csv @@ -3919,69 +4256,164 @@ stages: - nodes/evaluation/PredictionMetrics_4/stress_deviatoric_df.csv - nodes/evaluation/PredictionMetrics_4/stress_df.csv - nodes/evaluation/PredictionMetrics_4/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_5: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_5 + deps: + - nodes/evaluation/Prediction_5/atoms.h5 + - nodes/evaluation/Prediction_5/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics_4/deviat_stress.json: + - nodes/evaluation/PredictionMetrics_5/deviat_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_4/energy.json: + - nodes/evaluation/PredictionMetrics_5/energy.json: cache: false - - nodes/evaluation/PredictionMetrics_4/forces.json: + - nodes/evaluation/PredictionMetrics_5/forces.json: cache: false - - nodes/evaluation/PredictionMetrics_4/hydro_stress.json: + - nodes/evaluation/PredictionMetrics_5/hydro_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_4/node-meta.json: + - nodes/evaluation/PredictionMetrics_5/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_4/stress.json: + - nodes/evaluation/PredictionMetrics_5/stress.json: cache: false - evaluation_ForceDecomposition_4: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_4 + outs: + - nodes/evaluation/PredictionMetrics_5/energy_df.csv + - nodes/evaluation/PredictionMetrics_5/forces_df.csv + - nodes/evaluation/PredictionMetrics_5/plots + - nodes/evaluation/PredictionMetrics_5/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_5/stress_df.csv + - nodes/evaluation/PredictionMetrics_5/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_6: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_6 deps: - - nodes/evaluation/Prediction_4/atoms.h5 - - nodes/evaluation/Prediction_4/node-meta.json + - nodes/evaluation/Prediction_6/atoms.h5 + - nodes/evaluation/Prediction_6/node-meta.json + metrics: + - nodes/evaluation/PredictionMetrics_6/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/stress.json: + cache: false outs: - - nodes/evaluation/ForceDecomposition_4/histogram.png - - nodes/evaluation/ForceDecomposition_4/rot_force.png - - nodes/evaluation/ForceDecomposition_4/trans_force.png - - nodes/evaluation/ForceDecomposition_4/vib_force.png + - nodes/evaluation/PredictionMetrics_6/energy_df.csv + - nodes/evaluation/PredictionMetrics_6/forces_df.csv + - nodes/evaluation/PredictionMetrics_6/plots + - nodes/evaluation/PredictionMetrics_6/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_6/stress_df.csv + - nodes/evaluation/PredictionMetrics_6/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_7: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_7 + deps: + - nodes/evaluation/Prediction_7/atoms.h5 + - nodes/evaluation/Prediction_7/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_4/node-meta.json: + - nodes/evaluation/PredictionMetrics_7/deviat_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_4/rot_forces.json: + - nodes/evaluation/PredictionMetrics_7/energy.json: cache: false - - nodes/evaluation/ForceDecomposition_4/trans_forces.json: + - nodes/evaluation/PredictionMetrics_7/forces.json: cache: false - - nodes/evaluation/ForceDecomposition_4/vib_forces.json: + - nodes/evaluation/PredictionMetrics_7/hydro_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_4/wasserstein_distance.json: + - nodes/evaluation/PredictionMetrics_7/node-meta.json: cache: false - evaluation_BoxScale_4: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_4 + - nodes/evaluation/PredictionMetrics_7/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_7/energy_df.csv + - nodes/evaluation/PredictionMetrics_7/forces_df.csv + - nodes/evaluation/PredictionMetrics_7/plots + - nodes/evaluation/PredictionMetrics_7/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_7/stress_df.csv + - nodes/evaluation/PredictionMetrics_7/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_8: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_8 deps: - - nodes/AL_4/EnsembleModel/node-meta.json - - nodes/AL_4/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_4 - - evaluation_BoxScale_4+mapping + - nodes/evaluation/Prediction_8/atoms.h5 + - nodes/evaluation/Prediction_8/node-meta.json + metrics: + - nodes/evaluation/PredictionMetrics_8/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_8/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_8/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_8/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_8/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_8/stress.json: + cache: false outs: - - nodes/evaluation/BoxScale_4/atoms.h5 - - nodes/evaluation/BoxScale_4/energies.csv - - nodes/evaluation/BoxScale_4/energy.png - - nodes/evaluation/BoxScale_4/model + - nodes/evaluation/PredictionMetrics_8/energy_df.csv + - nodes/evaluation/PredictionMetrics_8/forces_df.csv + - nodes/evaluation/PredictionMetrics_8/plots + - nodes/evaluation/PredictionMetrics_8/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_8/stress_df.csv + - nodes/evaluation/PredictionMetrics_8/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_9: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_9 + deps: + - nodes/evaluation/Prediction_9/atoms.h5 + - nodes/evaluation/Prediction_9/node-meta.json + metrics: + - nodes/evaluation/PredictionMetrics_9/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_9/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_9/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_9/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_9/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_9/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_9/energy_df.csv + - nodes/evaluation/PredictionMetrics_9/forces_df.csv + - nodes/evaluation/PredictionMetrics_9/plots + - nodes/evaluation/PredictionMetrics_9/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_9/stress_df.csv + - nodes/evaluation/PredictionMetrics_9/stress_hydrostatic_df.csv + evaluation_Prediction_1: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_1 + deps: + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - nodes/AL_1/EnsembleModel/node-meta.json + - nodes/AL_1/EnsembleModel/uuid.json metrics: - - nodes/evaluation/BoxScale_4/node-meta.json: + - nodes/evaluation/Prediction_1/node-meta.json: cache: false - evaluation_Prediction_5: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_5 + outs: + - nodes/evaluation/Prediction_1/atoms.h5 + evaluation_Prediction_10: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_10 deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/ApaxEnsemble/node-meta.json - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json @@ -3991,82 +4423,13 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_5/EnsembleModel/node-meta.json - - nodes/AL_5/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_5/atoms.h5 - metrics: - - nodes/evaluation/Prediction_5/node-meta.json: - cache: false - evaluation_PredictionMetrics_5: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_5 - deps: - - nodes/evaluation/Prediction_5/atoms.h5 - - nodes/evaluation/Prediction_5/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_5/energy_df.csv - - nodes/evaluation/PredictionMetrics_5/forces_df.csv - - nodes/evaluation/PredictionMetrics_5/plots - - nodes/evaluation/PredictionMetrics_5/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_5/stress_df.csv - - nodes/evaluation/PredictionMetrics_5/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_5/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/stress.json: - cache: false - evaluation_ForceDecomposition_5: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_5 - deps: - - nodes/evaluation/Prediction_5/atoms.h5 - - nodes/evaluation/Prediction_5/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_5/histogram.png - - nodes/evaluation/ForceDecomposition_5/rot_force.png - - nodes/evaluation/ForceDecomposition_5/trans_force.png - - nodes/evaluation/ForceDecomposition_5/vib_force.png metrics: - - nodes/evaluation/ForceDecomposition_5/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_5/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_5/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_5/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_5/wasserstein_distance.json: + - nodes/evaluation/Prediction_10/node-meta.json: cache: false - evaluation_BoxScale_5: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_5 - deps: - - nodes/AL_5/EnsembleModel/node-meta.json - - nodes/AL_5/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_5 - - evaluation_BoxScale_5+mapping outs: - - nodes/evaluation/BoxScale_5/atoms.h5 - - nodes/evaluation/BoxScale_5/energies.csv - - nodes/evaluation/BoxScale_5/energy.png - - nodes/evaluation/BoxScale_5/model - metrics: - - nodes/evaluation/BoxScale_5/node-meta.json: - cache: false - evaluation_Prediction_6: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_6 + - nodes/evaluation/Prediction_10/atoms.h5 + evaluation_Prediction_11: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_11 deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k @@ -4076,90 +4439,21 @@ stages: - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/ApaxEnsemble/node-meta.json - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_6/atoms.h5 - metrics: - - nodes/evaluation/Prediction_6/node-meta.json: - cache: false - evaluation_PredictionMetrics_6: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_6 - deps: - - nodes/evaluation/Prediction_6/atoms.h5 - - nodes/evaluation/Prediction_6/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_6/energy_df.csv - - nodes/evaluation/PredictionMetrics_6/forces_df.csv - - nodes/evaluation/PredictionMetrics_6/plots - - nodes/evaluation/PredictionMetrics_6/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_6/stress_df.csv - - nodes/evaluation/PredictionMetrics_6/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_6/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/stress.json: - cache: false - evaluation_ForceDecomposition_6: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_6 - deps: - - nodes/evaluation/Prediction_6/atoms.h5 - - nodes/evaluation/Prediction_6/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_6/histogram.png - - nodes/evaluation/ForceDecomposition_6/rot_force.png - - nodes/evaluation/ForceDecomposition_6/trans_force.png - - nodes/evaluation/ForceDecomposition_6/vib_force.png metrics: - - nodes/evaluation/ForceDecomposition_6/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/wasserstein_distance.json: + - nodes/evaluation/Prediction_11/node-meta.json: cache: false - evaluation_BoxScale_6: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_6 - deps: - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_6 - - evaluation_BoxScale_6+mapping outs: - - nodes/evaluation/BoxScale_6/atoms.h5 - - nodes/evaluation/BoxScale_6/energies.csv - - nodes/evaluation/BoxScale_6/energy.png - - nodes/evaluation/BoxScale_6/model - metrics: - - nodes/evaluation/BoxScale_6/node-meta.json: - cache: false - evaluation_Prediction_7: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_7 + - nodes/evaluation/Prediction_11/atoms.h5 + evaluation_Prediction_12: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_12 deps: - - nodes/AL2_0/ApaxEnsemble/node-meta.json - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json @@ -4171,84 +4465,42 @@ stages: - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/ApaxEnsemble/node-meta.json - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_7/atoms.h5 metrics: - - nodes/evaluation/Prediction_7/node-meta.json: + - nodes/evaluation/Prediction_12/node-meta.json: cache: false - evaluation_PredictionMetrics_7: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_7 - deps: - - nodes/evaluation/Prediction_7/atoms.h5 - - nodes/evaluation/Prediction_7/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_7/energy_df.csv - - nodes/evaluation/PredictionMetrics_7/forces_df.csv - - nodes/evaluation/PredictionMetrics_7/plots - - nodes/evaluation/PredictionMetrics_7/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_7/stress_df.csv - - nodes/evaluation/PredictionMetrics_7/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_7/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/stress.json: - cache: false - evaluation_ForceDecomposition_7: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_7 + - nodes/evaluation/Prediction_12/atoms.h5 + evaluation_Prediction_2: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_2 deps: - - nodes/evaluation/Prediction_7/atoms.h5 - - nodes/evaluation/Prediction_7/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_7/histogram.png - - nodes/evaluation/ForceDecomposition_7/rot_force.png - - nodes/evaluation/ForceDecomposition_7/trans_force.png - - nodes/evaluation/ForceDecomposition_7/vib_force.png + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - nodes/AL_2/EnsembleModel/node-meta.json + - nodes/AL_2/EnsembleModel/uuid.json metrics: - - nodes/evaluation/ForceDecomposition_7/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/wasserstein_distance.json: + - nodes/evaluation/Prediction_2/node-meta.json: cache: false - evaluation_BoxScale_7: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_7 - deps: - - nodes/AL2_0/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_7 - - evaluation_BoxScale_7+mapping outs: - - nodes/evaluation/BoxScale_7/atoms.h5 - - nodes/evaluation/BoxScale_7/energies.csv - - nodes/evaluation/BoxScale_7/energy.png - - nodes/evaluation/BoxScale_7/model - metrics: - - nodes/evaluation/BoxScale_7/node-meta.json: - cache: false - evaluation_Prediction_8: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_8 + - nodes/evaluation/Prediction_2/atoms.h5 + evaluation_Prediction_3: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_3 deps: - - nodes/AL2_1/ApaxEnsemble/node-meta.json - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json @@ -4263,81 +4515,16 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_8/atoms.h5 - metrics: - - nodes/evaluation/Prediction_8/node-meta.json: - cache: false - evaluation_PredictionMetrics_8: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_8 - deps: - - nodes/evaluation/Prediction_8/atoms.h5 - - nodes/evaluation/Prediction_8/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_8/energy_df.csv - - nodes/evaluation/PredictionMetrics_8/forces_df.csv - - nodes/evaluation/PredictionMetrics_8/plots - - nodes/evaluation/PredictionMetrics_8/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_8/stress_df.csv - - nodes/evaluation/PredictionMetrics_8/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_8/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/stress.json: - cache: false - evaluation_ForceDecomposition_8: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_8 - deps: - - nodes/evaluation/Prediction_8/atoms.h5 - - nodes/evaluation/Prediction_8/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_8/histogram.png - - nodes/evaluation/ForceDecomposition_8/rot_force.png - - nodes/evaluation/ForceDecomposition_8/trans_force.png - - nodes/evaluation/ForceDecomposition_8/vib_force.png + - nodes/AL_3/EnsembleModel/node-meta.json + - nodes/AL_3/EnsembleModel/uuid.json metrics: - - nodes/evaluation/ForceDecomposition_8/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/wasserstein_distance.json: + - nodes/evaluation/Prediction_3/node-meta.json: cache: false - evaluation_BoxScale_8: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_8 - deps: - - nodes/AL2_1/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_8 - - evaluation_BoxScale_8+mapping outs: - - nodes/evaluation/BoxScale_8/atoms.h5 - - nodes/evaluation/BoxScale_8/energies.csv - - nodes/evaluation/BoxScale_8/energy.png - - nodes/evaluation/BoxScale_8/model - metrics: - - nodes/evaluation/BoxScale_8/node-meta.json: - cache: false - evaluation_Prediction_9: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_9 + - nodes/evaluation/Prediction_3/atoms.h5 + evaluation_Prediction_4: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_4 deps: - - nodes/AL2_2/ApaxEnsemble/node-meta.json - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json @@ -4352,86 +4539,45 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_9/atoms.h5 + - nodes/AL_4/EnsembleModel/node-meta.json + - nodes/AL_4/EnsembleModel/uuid.json metrics: - - nodes/evaluation/Prediction_9/node-meta.json: + - nodes/evaluation/Prediction_4/node-meta.json: cache: false - evaluation_PredictionMetrics_9: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_9 - deps: - - nodes/evaluation/Prediction_9/atoms.h5 - - nodes/evaluation/Prediction_9/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_9/energy_df.csv - - nodes/evaluation/PredictionMetrics_9/forces_df.csv - - nodes/evaluation/PredictionMetrics_9/plots - - nodes/evaluation/PredictionMetrics_9/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_9/stress_df.csv - - nodes/evaluation/PredictionMetrics_9/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_9/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/stress.json: - cache: false - evaluation_ForceDecomposition_9: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_9 + - nodes/evaluation/Prediction_4/atoms.h5 + evaluation_Prediction_5: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_5 deps: - - nodes/evaluation/Prediction_9/atoms.h5 - - nodes/evaluation/Prediction_9/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_9/histogram.png - - nodes/evaluation/ForceDecomposition_9/rot_force.png - - nodes/evaluation/ForceDecomposition_9/trans_force.png - - nodes/evaluation/ForceDecomposition_9/vib_force.png + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - nodes/AL_5/EnsembleModel/node-meta.json + - nodes/AL_5/EnsembleModel/uuid.json metrics: - - nodes/evaluation/ForceDecomposition_9/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/wasserstein_distance.json: + - nodes/evaluation/Prediction_5/node-meta.json: cache: false - evaluation_BoxScale_9: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_9 - deps: - - nodes/AL2_2/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_9 - - evaluation_BoxScale_9+mapping outs: - - nodes/evaluation/BoxScale_9/atoms.h5 - - nodes/evaluation/BoxScale_9/energies.csv - - nodes/evaluation/BoxScale_9/energy.png - - nodes/evaluation/BoxScale_9/model - metrics: - - nodes/evaluation/BoxScale_9/node-meta.json: - cache: false - evaluation_Prediction_10: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_10 + - nodes/evaluation/Prediction_5/atoms.h5 + evaluation_Prediction_6: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_6 deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/ApaxEnsemble/node-meta.json - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json @@ -4441,80 +4587,63 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_10/atoms.h5 + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json metrics: - - nodes/evaluation/Prediction_10/node-meta.json: + - nodes/evaluation/Prediction_6/node-meta.json: cache: false - evaluation_PredictionMetrics_10: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_10 - deps: - - nodes/evaluation/Prediction_10/atoms.h5 - - nodes/evaluation/Prediction_10/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_10/energy_df.csv - - nodes/evaluation/PredictionMetrics_10/forces_df.csv - - nodes/evaluation/PredictionMetrics_10/plots - - nodes/evaluation/PredictionMetrics_10/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_10/stress_df.csv - - nodes/evaluation/PredictionMetrics_10/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_10/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/stress.json: - cache: false - evaluation_ForceDecomposition_10: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_10 + - nodes/evaluation/Prediction_6/atoms.h5 + evaluation_Prediction_7: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_7 deps: - - nodes/evaluation/Prediction_10/atoms.h5 - - nodes/evaluation/Prediction_10/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_10/histogram.png - - nodes/evaluation/ForceDecomposition_10/rot_force.png - - nodes/evaluation/ForceDecomposition_10/trans_force.png - - nodes/evaluation/ForceDecomposition_10/vib_force.png + - nodes/AL2_0/ApaxEnsemble/node-meta.json + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_10/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/wasserstein_distance.json: + - nodes/evaluation/Prediction_7/node-meta.json: cache: false - evaluation_BoxScale_10: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_10 - deps: - - nodes/AL2_3/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_10 - - evaluation_BoxScale_10+mapping outs: - - nodes/evaluation/BoxScale_10/atoms.h5 - - nodes/evaluation/BoxScale_10/energies.csv - - nodes/evaluation/BoxScale_10/energy.png - - nodes/evaluation/BoxScale_10/model + - nodes/evaluation/Prediction_7/atoms.h5 + evaluation_Prediction_8: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_8 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json metrics: - - nodes/evaluation/BoxScale_10/node-meta.json: + - nodes/evaluation/Prediction_8/node-meta.json: cache: false - evaluation_Prediction_11: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_11 + outs: + - nodes/evaluation/Prediction_8/atoms.h5 + evaluation_Prediction_9: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_9 deps: + - nodes/AL2_2/ApaxEnsemble/node-meta.json - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json @@ -4523,86 +4652,177 @@ stages: - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/ApaxEnsemble/node-meta.json - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + metrics: + - nodes/evaluation/Prediction_9/node-meta.json: + cache: false outs: - - nodes/evaluation/Prediction_11/atoms.h5 + - nodes/evaluation/Prediction_9/atoms.h5 + final_AddData: + cmd: zntrack run ipsuite.nodes.AddData --name final_AddData + deps: + - data/aimd_360K.extxyz metrics: - - nodes/evaluation/Prediction_11/node-meta.json: + - nodes/final/AddData/node-meta.json: cache: false - evaluation_PredictionMetrics_11: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_11 + outs: + - nodes/final/AddData/atoms.h5 + params: + - final_AddData + final_BoxScale: + cmd: zntrack run ipsuite.nodes.BoxScale --name final_BoxScale deps: - - nodes/evaluation/Prediction_11/atoms.h5 - - nodes/evaluation/Prediction_11/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/final/MLModel/apax_model + - nodes/final/MLModel/log.csv + - nodes/final/MLModel/metrics.json + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/train.log + - nodes/final/MLModel/train_atoms.extxyz + - nodes/final/MLModel/val_atoms.extxyz + metrics: + - nodes/final/BoxScale/node-meta.json: + cache: false outs: - - nodes/evaluation/PredictionMetrics_11/energy_df.csv - - nodes/evaluation/PredictionMetrics_11/forces_df.csv - - nodes/evaluation/PredictionMetrics_11/plots - - nodes/evaluation/PredictionMetrics_11/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_11/stress_df.csv - - nodes/evaluation/PredictionMetrics_11/stress_hydrostatic_df.csv + - nodes/final/BoxScale/atoms.h5 + - nodes/final/BoxScale/energies.csv + - nodes/final/BoxScale/energy.png + - nodes/final/BoxScale/model + params: + - final_BoxScale + - final_BoxScale+mapping + final_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.IndexSelection --name final_ConfigurationSelection + deps: + - nodes/final/AddData/atoms.h5 + - nodes/final/AddData/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics_11/deviat_stress.json: + - nodes/final/ConfigurationSelection/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_11/energy.json: + outs: + - nodes/final/ConfigurationSelection/selected_configurations.json + params: + - final_ConfigurationSelection + final_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name final_ConfigurationSelection_1 + deps: + - nodes/final/ConfigurationSelection/node-meta.json + - nodes/final/ConfigurationSelection/selected_configurations.json + metrics: + - nodes/final/ConfigurationSelection_1/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_11/forces.json: + outs: + - nodes/final/ConfigurationSelection_1/selected_configurations.json + params: + - final_ConfigurationSelection_1 + final_ForceDecomposition: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition + deps: + - nodes/final/Prediction/atoms.h5 + - nodes/final/Prediction/node-meta.json + metrics: + - nodes/final/ForceDecomposition/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_11/hydro_stress.json: + - nodes/final/ForceDecomposition/rot_forces.json: cache: false - - nodes/evaluation/PredictionMetrics_11/node-meta.json: + - nodes/final/ForceDecomposition/trans_forces.json: cache: false - - nodes/evaluation/PredictionMetrics_11/stress.json: + - nodes/final/ForceDecomposition/vib_forces.json: + cache: false + - nodes/final/ForceDecomposition/wasserstein_distance.json: cache: false - evaluation_ForceDecomposition_11: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_11 - deps: - - nodes/evaluation/Prediction_11/atoms.h5 - - nodes/evaluation/Prediction_11/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_11/histogram.png - - nodes/evaluation/ForceDecomposition_11/rot_force.png - - nodes/evaluation/ForceDecomposition_11/trans_force.png - - nodes/evaluation/ForceDecomposition_11/vib_force.png + - nodes/final/ForceDecomposition/histogram.png + - nodes/final/ForceDecomposition/rot_force.png + - nodes/final/ForceDecomposition/trans_force.png + - nodes/final/ForceDecomposition/vib_force.png + final_ForceDecomposition_1: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition_1 + deps: + - nodes/final/Prediction_1/atoms.h5 + - nodes/final/Prediction_1/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_11/node-meta.json: + - nodes/final/ForceDecomposition_1/node-meta.json: cache: false - - nodes/evaluation/ForceDecomposition_11/rot_forces.json: + - nodes/final/ForceDecomposition_1/rot_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_11/trans_forces.json: + - nodes/final/ForceDecomposition_1/trans_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_11/vib_forces.json: + - nodes/final/ForceDecomposition_1/vib_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_11/wasserstein_distance.json: + - nodes/final/ForceDecomposition_1/wasserstein_distance.json: cache: false - evaluation_BoxScale_11: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_11 - deps: - - nodes/AL2_4/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_11 - - evaluation_BoxScale_11+mapping outs: - - nodes/evaluation/BoxScale_11/atoms.h5 - - nodes/evaluation/BoxScale_11/energies.csv - - nodes/evaluation/BoxScale_11/energy.png - - nodes/evaluation/BoxScale_11/model + - nodes/final/ForceDecomposition_1/histogram.png + - nodes/final/ForceDecomposition_1/rot_force.png + - nodes/final/ForceDecomposition_1/trans_force.png + - nodes/final/ForceDecomposition_1/vib_force.png + final_MLModel: + cmd: zntrack run ipsuite.nodes.Apax --name final_MLModel + deps: + - nodes/AL2_2/ASEGeoOpt_1/model_outs + - nodes/AL2_2/ASEGeoOpt_1/node-meta.json + - nodes/AL2_2/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_2/CP2KSinglePoint/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint/cp2k + - nodes/AL2_2/CP2KSinglePoint/node-meta.json + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection/node-meta.json + - nodes/AL2_2/ConfigurationSelection/selected_configurations.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/ASEGeoOpt_1/model_outs + - nodes/AL2_3/ASEGeoOpt_1/node-meta.json + - nodes/AL2_3/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_3/CP2KSinglePoint/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint/cp2k + - nodes/AL2_3/CP2KSinglePoint/node-meta.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/ASEGeoOpt_1/model_outs + - nodes/AL2_4/ASEGeoOpt_1/node-meta.json + - nodes/AL2_4/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_4/CP2KSinglePoint/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint/cp2k + - nodes/AL2_4/CP2KSinglePoint/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/ASEGeoOpt_1/model_outs + - nodes/AL2_5/ASEGeoOpt_1/node-meta.json + - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_5/CP2KSinglePoint/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint/cp2k + - nodes/AL2_5/CP2KSinglePoint/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json metrics: - - nodes/evaluation/BoxScale_11/node-meta.json: + - nodes/final/MLModel/metrics.json: cache: false - evaluation_Prediction_12: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_12 + - nodes/final/MLModel/node-meta.json: + cache: false + outs: + - nodes/final/MLModel/apax_model + - nodes/final/MLModel/log.csv + - nodes/final/MLModel/train.log + - nodes/final/MLModel/train_atoms.extxyz + - nodes/final/MLModel/val_atoms.extxyz + params: + - final_MLModel + - config/apax_final.yaml: + final_Prediction: + cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k @@ -4615,78 +4835,149 @@ stages: - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/ApaxEnsemble/node-meta.json - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_12/atoms.h5 + - nodes/final/MLModel/apax_model + - nodes/final/MLModel/log.csv + - nodes/final/MLModel/metrics.json + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/train.log + - nodes/final/MLModel/train_atoms.extxyz + - nodes/final/MLModel/val_atoms.extxyz metrics: - - nodes/evaluation/Prediction_12/node-meta.json: + - nodes/final/Prediction/node-meta.json: cache: false - evaluation_PredictionMetrics_12: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_12 - deps: - - nodes/evaluation/Prediction_12/atoms.h5 - - nodes/evaluation/Prediction_12/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_12/energy_df.csv - - nodes/evaluation/PredictionMetrics_12/forces_df.csv - - nodes/evaluation/PredictionMetrics_12/plots - - nodes/evaluation/PredictionMetrics_12/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_12/stress_df.csv - - nodes/evaluation/PredictionMetrics_12/stress_hydrostatic_df.csv + - nodes/final/Prediction/atoms.h5 + final_PredictionMetrics: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics + deps: + - nodes/final/Prediction/atoms.h5 + - nodes/final/Prediction/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics_12/deviat_stress.json: + - nodes/final/PredictionMetrics/deviat_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_12/energy.json: + - nodes/final/PredictionMetrics/energy.json: cache: false - - nodes/evaluation/PredictionMetrics_12/forces.json: + - nodes/final/PredictionMetrics/forces.json: cache: false - - nodes/evaluation/PredictionMetrics_12/hydro_stress.json: + - nodes/final/PredictionMetrics/hydro_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_12/node-meta.json: + - nodes/final/PredictionMetrics/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_12/stress.json: + - nodes/final/PredictionMetrics/stress.json: cache: false - evaluation_ForceDecomposition_12: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_12 - deps: - - nodes/evaluation/Prediction_12/atoms.h5 - - nodes/evaluation/Prediction_12/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_12/histogram.png - - nodes/evaluation/ForceDecomposition_12/rot_force.png - - nodes/evaluation/ForceDecomposition_12/trans_force.png - - nodes/evaluation/ForceDecomposition_12/vib_force.png + - nodes/final/PredictionMetrics/energy_df.csv + - nodes/final/PredictionMetrics/forces_df.csv + - nodes/final/PredictionMetrics/plots + - nodes/final/PredictionMetrics/stress_deviatoric_df.csv + - nodes/final/PredictionMetrics/stress_df.csv + - nodes/final/PredictionMetrics/stress_hydrostatic_df.csv + final_PredictionMetrics_1: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics_1 + deps: + - nodes/final/Prediction_1/atoms.h5 + - nodes/final/Prediction_1/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_12/node-meta.json: + - nodes/final/PredictionMetrics_1/deviat_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_12/rot_forces.json: + - nodes/final/PredictionMetrics_1/energy.json: cache: false - - nodes/evaluation/ForceDecomposition_12/trans_forces.json: + - nodes/final/PredictionMetrics_1/forces.json: cache: false - - nodes/evaluation/ForceDecomposition_12/vib_forces.json: + - nodes/final/PredictionMetrics_1/hydro_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_12/wasserstein_distance.json: + - nodes/final/PredictionMetrics_1/node-meta.json: cache: false - evaluation_BoxScale_12: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_12 + - nodes/final/PredictionMetrics_1/stress.json: + cache: false + outs: + - nodes/final/PredictionMetrics_1/energy_df.csv + - nodes/final/PredictionMetrics_1/forces_df.csv + - nodes/final/PredictionMetrics_1/plots + - nodes/final/PredictionMetrics_1/stress_deviatoric_df.csv + - nodes/final/PredictionMetrics_1/stress_df.csv + - nodes/final/PredictionMetrics_1/stress_hydrostatic_df.csv + final_Prediction_1: + cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction_1 deps: - - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/final/ConfigurationSelection_1/node-meta.json + - nodes/final/ConfigurationSelection_1/selected_configurations.json + - nodes/final/MLModel/apax_model + - nodes/final/MLModel/log.csv + - nodes/final/MLModel/metrics.json + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/train.log + - nodes/final/MLModel/train_atoms.extxyz + - nodes/final/MLModel/val_atoms.extxyz + metrics: + - nodes/final/Prediction_1/node-meta.json: + cache: false + outs: + - nodes/final/Prediction_1/atoms.h5 + volume_scan_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name volume_scan_ASEMD + deps: + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json + metrics: + - nodes/volume_scan/ASEMD/node-meta.json: + cache: false + - nodes/volume_scan/ASEMD/steps_before_stopping.json: + cache: false + outs: + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/trajectory.h5 + params: + - volume_scan_ASEMD + - volume_scan_ASEMD+checker_list+0 + - volume_scan_ASEMD+thermostat + volume_scan_BoxScale: + cmd: zntrack run ipsuite.nodes.BoxScale --name volume_scan_BoxScale + deps: + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json - nodes/volume_scan/ASEMD/metrics_dict.csv - nodes/volume_scan/ASEMD/model - nodes/volume_scan/ASEMD/node-meta.json - nodes/volume_scan/ASEMD/steps_before_stopping.json - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_12 - - evaluation_BoxScale_12+mapping + metrics: + - nodes/volume_scan/BoxScale/node-meta.json: + cache: false outs: - - nodes/evaluation/BoxScale_12/atoms.h5 - - nodes/evaluation/BoxScale_12/energies.csv - - nodes/evaluation/BoxScale_12/energy.png - - nodes/evaluation/BoxScale_12/model + - nodes/volume_scan/BoxScale/atoms.h5 + - nodes/volume_scan/BoxScale/energies.csv + - nodes/volume_scan/BoxScale/energy.png + - nodes/volume_scan/BoxScale/model + params: + - volume_scan_BoxScale + - volume_scan_BoxScale+mapping + volume_scan_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name volume_scan_CP2KSinglePoint + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/volume_scan/BoxScale/atoms.h5 + - nodes/volume_scan/BoxScale/energies.csv + - nodes/volume_scan/BoxScale/energy.png + - nodes/volume_scan/BoxScale/model + - nodes/volume_scan/BoxScale/node-meta.json metrics: - - nodes/evaluation/BoxScale_12/node-meta.json: + - nodes/volume_scan/CP2KSinglePoint/node-meta.json: cache: false + outs: + - nodes/volume_scan/CP2KSinglePoint/atoms.h5 + - nodes/volume_scan/CP2KSinglePoint/cp2k + params: + - cp2k.yaml: diff --git a/main.ipynb b/main.ipynb index 5fd49bc..1afea15 100644 --- a/main.ipynb +++ b/main.ipynb @@ -9,7 +9,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-10-23 13:09:34,296 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" + "2023-10-26 14:08:24,166 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" ] } ], @@ -143,11 +143,11 @@ "name": "stderr", "output_type": "stream", "text": [ - "No GPU/TPU found, falling back to CPU. (Set TF_CPP_MIN_LOG_LEVEL=0 and rerun for more info.)\n", - "2023-10-23 13:09:36.391250: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", - "2023-10-23 13:09:36.391273: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", - "2023-10-23 13:09:36.391285: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", - "2023-10-23 13:09:37.188109: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" + "An NVIDIA GPU may be present on this machine, but a CUDA-enabled jaxlib is not installed. Falling back to cpu.\n", + "2023-10-26 14:08:26.702077: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", + "2023-10-26 14:08:26.702097: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", + "2023-10-26 14:08:26.702112: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", + "2023-10-26 14:08:27.459600: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" ] } ], @@ -580,6 +580,68 @@ "# Final Model" ] }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2023-10-26 14:08:29,707 (WARNING): Please run 'dvc add data/aimd_360K.extxyz' to track the file with DVC. Otherwise, it might end up being git tracked.\n" + ] + } + ], + "source": [ + "with project.group(\"final\") as final:\n", + " model = ips.models.Apax(\n", + " data=train_data,\n", + " validation_data=test_data,\n", + " config=\"config/apax_final.yaml\",\n", + " )\n", + " # evaluate the model\n", + " prediction = ips.analysis.Prediction(model=model, data=test_data)\n", + " metrics = ips.analysis.PredictionMetrics(data=prediction)\n", + "\n", + " force_decomposition = ips.analysis.ForceDecomposition(data=prediction)\n", + " volume_scan = ips.analysis.BoxScale(\n", + " data=geopt.atoms, mapping=mapping, model=model, start=0.9, data_id=-1\n", + " )\n", + "\n", + " aimd = ips.AddData(\"data/aimd_360K.extxyz\")\n", + " aimd = ips.configuration_selection.IndexSelection(data=aimd.atoms, indices=slice(2000, None, 1))\n", + " aimd = ips.configuration_selection.RandomSelection(data=aimd.atoms, n_configurations=100)\n", + " prediction = ips.analysis.Prediction(model=model, data=aimd)\n", + " metrics = ips.analysis.PredictionMetrics(data=prediction)\n", + " force_decomposition = ips.analysis.ForceDecomposition(data=prediction)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Deployment" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [], + "source": [ + "with project.group(\"deployment\") as deployment:\n", + " md = ips.calculators.ASEMD(\n", + " model=model,\n", + " data=geopt.atoms,\n", + " data_id=-1,\n", + " thermostat=thermostat,\n", + " steps=10000,\n", + " sampling_rate=1,\n", + " dump_rate=10000,\n", + " )" + ] + }, { "cell_type": "markdown", "metadata": {}, @@ -589,244 +651,14 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": 15, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name SmilesToAtoms --force ...'\n", - "Running DVC command: 'stage add --name Packmol --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name CP2KSinglePoint --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name ASEGeoOpt --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name ConfigurationSelection --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL_0_MLModel --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_MLModel_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_EnsembleModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL_0_ASEMD --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_ConfigurationSelection --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_ConfigurationSelection_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_ForcesUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_EnergyUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_MLModel_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_EnsembleModel --force ...'\n" + "Running DVC command: 'stage add --name final_MLModel --force ...'\n" ] }, { @@ -840,7 +672,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_ASEMD --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_Prediction --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_PredictionMetrics --force ...'\n" ] }, { @@ -854,7 +687,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_ConfigurationSelection --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_ForceDecomposition --force ...'\n" ] }, { @@ -868,21 +701,22 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_ConfigurationSelection_1 --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_BoxScale --force ...'\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\u0000" + "\u0000\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_CP2KSinglePoint --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_AddData --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_ConfigurationSelection --force ...'\n" ] }, { @@ -896,7 +730,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_CP2KSinglePoint_1 --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_ConfigurationSelection_1 --force ...'\n" ] }, { @@ -909,2338 +743,10 @@ { "name": "stderr", "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_ForcesUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", "text": [ "\u0000" ] }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_EnergyUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_MLModel_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_EnsembleModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_ASEMD --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_ConfigurationSelection --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_ConfigurationSelection_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_ForcesUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_EnergyUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_MLModel_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_EnsembleModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_ASEMD --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_ConfigurationSelection --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_3_ConfigurationSelection_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_ForcesUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_EnergyUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_MLModel_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_EnsembleModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_ASEMD --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL_4_ConfigurationSelection --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_4_ConfigurationSelection_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_ForcesUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_EnergyUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_MLModel_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_EnsembleModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_ASEMD --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_ConfigurationSelection --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_5_ConfigurationSelection_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_ForcesUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_EnergyUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_RotateMolecules --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_TranslateMolecules --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_RotateMolecules_test --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_TranslateMolecules_test --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name bootstrap_0_MLModel_1 --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name bootstrap_0_EnsembleModel --force ...'\n", - "\u0000Running DVC command: 'stage add --name volume_scan_ASEMD --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name volume_scan_BoxScale --force ...'\n", - "\u0000Running DVC command: 'stage add --name volume_scan_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_1_ASEMD --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name bootstrap_1_ConfigurationSelection --force ...'\n", - "\u0000Running DVC command: 'stage add --name bootstrap_1_ConfigurationSelection_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_1_ConfigurationSelection_2 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_1_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_1_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_0_MLModel_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_ApaxEnsemble --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_0_ASEGeoOpt --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_ASEGeoOpt_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_ASEMD --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_0_ConfigurationSelection --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_0_ConfigurationSelection_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_1_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_1_MLModel_1 --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_1_ApaxEnsemble --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_1_ASEGeoOpt --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_1_ASEGeoOpt_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_1_ASEMD --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_1_ConfigurationSelection --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_1_ConfigurationSelection_1 --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_1_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_1_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_2_ConfigurationSelection --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_2_ConfigurationSelection_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_2_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_2_MLModel_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_2_ApaxEnsemble --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_2_ASEGeoOpt --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_2_ASEGeoOpt_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_2_ASEMD --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_2_ConfigurationSelection_2 --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_2_ConfigurationSelection_3 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_2_ConfigurationSelection_4 --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_2_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_2_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_3_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_3_MLModel_1 --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_3_ApaxEnsemble --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_3_ASEGeoOpt --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_3_ASEGeoOpt_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_3_ASEMD --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_3_ConfigurationSelection --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_3_ConfigurationSelection_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_3_ConfigurationSelection_2 --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_3_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_3_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_4_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_4_MLModel_1 --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_4_ApaxEnsemble --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_4_ASEGeoOpt --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_4_ASEGeoOpt_1 --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_4_ASEMD --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_4_ConfigurationSelection --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_4_ConfigurationSelection_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_4_ConfigurationSelection_2 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_4_CP2KSinglePoint --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_4_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_5_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_5_MLModel_1 --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_5_ApaxEnsemble --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_5_ASEGeoOpt --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_5_ASEGeoOpt_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_5_ASEMD --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_5_ConfigurationSelection --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_5_ConfigurationSelection_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL2_5_ConfigurationSelection_2 --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_5_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL2_5_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_Prediction_1 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction_2 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_2 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_2 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_2 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_Prediction_3 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_3 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_3 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_3 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_Prediction_4 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_4 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_4 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_4 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction_5 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_5 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_5 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_5 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_Prediction_6 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_6 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_6 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_6 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_Prediction_7 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_7 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_7 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_7 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_Prediction_8 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_8 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_8 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_8 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_Prediction_9 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_9 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_9 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_9 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_Prediction_10 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_10 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_10 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_10 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction_11 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_11 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_11 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_11 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction_12 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_12 --force ...'\n" - ] - }, { "name": "stdout", "output_type": "stream", @@ -3252,7 +758,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_12 --force ...'\n" + "Running DVC command: 'stage add --name final_Prediction_1 --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_PredictionMetrics_1 --force ...'\n" ] }, { @@ -3266,7 +773,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_12 --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_ForceDecomposition_1 --force ...'\n" ] }, { @@ -3285,7 +792,7 @@ } ], "source": [ - "project.build()" + "project.build(nodes=[final])" ] }, { diff --git a/nodes/deployment/ASEMD/.gitignore b/nodes/deployment/ASEMD/.gitignore new file mode 100644 index 0000000..c8ee395 --- /dev/null +++ b/nodes/deployment/ASEMD/.gitignore @@ -0,0 +1,3 @@ +/trajectory.h5 +/model +/metrics_dict.csv diff --git a/nodes/deployment/ASEMD/node-meta.json b/nodes/deployment/ASEMD/node-meta.json new file mode 100644 index 0000000..4251870 --- /dev/null +++ b/nodes/deployment/ASEMD/node-meta.json @@ -0,0 +1 @@ +{"uuid": "bd73eceb-aeba-4667-a22b-e030a5356dfa"} \ No newline at end of file diff --git a/nodes/deployment/ASEMD/steps_before_stopping.json b/nodes/deployment/ASEMD/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/deployment/ASEMD/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/final/AddData/.gitignore b/nodes/final/AddData/.gitignore new file mode 100644 index 0000000..588760b --- /dev/null +++ b/nodes/final/AddData/.gitignore @@ -0,0 +1 @@ +/atoms.h5 diff --git a/nodes/final/AddData/node-meta.json b/nodes/final/AddData/node-meta.json new file mode 100644 index 0000000..75caf4f --- /dev/null +++ b/nodes/final/AddData/node-meta.json @@ -0,0 +1 @@ +{"uuid": "499ac116-a376-488d-a80e-b96a532cb0e7"} \ No newline at end of file diff --git a/nodes/final/BoxScale/node-meta.json b/nodes/final/BoxScale/node-meta.json index e6cd92e..a833727 100644 --- a/nodes/final/BoxScale/node-meta.json +++ b/nodes/final/BoxScale/node-meta.json @@ -1 +1 @@ -{"uuid": "dc5328e0-6d98-4a73-9a00-345936b2ad9f"} \ No newline at end of file +{"uuid": "31b4195b-133a-41a3-93a2-bd2795933dd7"} \ No newline at end of file diff --git a/nodes/final/ConfigurationSelection/.gitignore b/nodes/final/ConfigurationSelection/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/final/ConfigurationSelection/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/final/ConfigurationSelection/node-meta.json b/nodes/final/ConfigurationSelection/node-meta.json new file mode 100644 index 0000000..34abe05 --- /dev/null +++ b/nodes/final/ConfigurationSelection/node-meta.json @@ -0,0 +1 @@ +{"uuid": "1fa9e0cf-19d2-48bf-979b-61abcca3744a"} \ No newline at end of file diff --git a/nodes/final/ConfigurationSelection_1/.gitignore b/nodes/final/ConfigurationSelection_1/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/final/ConfigurationSelection_1/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/final/ConfigurationSelection_1/node-meta.json b/nodes/final/ConfigurationSelection_1/node-meta.json new file mode 100644 index 0000000..4a54060 --- /dev/null +++ b/nodes/final/ConfigurationSelection_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5e8d4497-c0c4-435b-8724-0591944618aa"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/node-meta.json b/nodes/final/ForceDecomposition/node-meta.json index 0f10432..e5cfaa1 100644 --- a/nodes/final/ForceDecomposition/node-meta.json +++ b/nodes/final/ForceDecomposition/node-meta.json @@ -1 +1 @@ -{"uuid": "dffa2a0c-6f84-4203-975f-b8314d1322b1"} \ No newline at end of file +{"uuid": "d1e19e9a-cc75-4d72-bea2-8029a0a213cb"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/rot_forces.json b/nodes/final/ForceDecomposition/rot_forces.json index f05736c..93ed1fc 100644 --- a/nodes/final/ForceDecomposition/rot_forces.json +++ b/nodes/final/ForceDecomposition/rot_forces.json @@ -1,8 +1,8 @@ { - "rmse": 33.20344930692469, - "mse": 1102.4690458775178, - "mae": 12.099876187706988, - "max": 3058.7898884711262, - "lp4": 0.0955775290871809, - "rrmse": 0.5851743477545717 + "rmse": 33.386963980816965, + "mse": 1114.6893638563695, + "mae": 12.24319822110117, + "max": 3059.4698535266534, + "lp4": 0.09551443326568283, + "rrmse": 0.5884085924442011 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/trans_forces.json b/nodes/final/ForceDecomposition/trans_forces.json index 99da1fa..33cbd7a 100644 --- a/nodes/final/ForceDecomposition/trans_forces.json +++ b/nodes/final/ForceDecomposition/trans_forces.json @@ -1,8 +1,8 @@ { - "rmse": 35.97456924626381, - "mse": 1294.16963245423, - "mae": 13.08195725017285, - "max": 3002.327033062507, - "lp4": 0.09316499791330951, - "rrmse": 0.6134634843111386 + "rmse": 36.1551077705929, + "mse": 1307.1918179031868, + "mae": 13.195574717720808, + "max": 3000.9622433717723, + "lp4": 0.09318841014869321, + "rrmse": 0.6165421533406175 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/vib_forces.json b/nodes/final/ForceDecomposition/vib_forces.json index 67f78af..3e1a1a4 100644 --- a/nodes/final/ForceDecomposition/vib_forces.json +++ b/nodes/final/ForceDecomposition/vib_forces.json @@ -1,8 +1,8 @@ { - "rmse": 77.91858610824836, - "mse": 6071.306061108514, - "mae": 42.25831284234515, - "max": 3481.4404457711203, - "lp4": 0.12565919223959018, - "rrmse": 0.11521601489815034 + "rmse": 78.03293945153607, + "mse": 6089.139639447095, + "mae": 41.96304045563258, + "max": 3496.6839279671353, + "lp4": 0.12609156578584027, + "rrmse": 0.11538510596052648 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/wasserstein_distance.json b/nodes/final/ForceDecomposition/wasserstein_distance.json index e386aab..f487fd6 100644 --- a/nodes/final/ForceDecomposition/wasserstein_distance.json +++ b/nodes/final/ForceDecomposition/wasserstein_distance.json @@ -1,22 +1,22 @@ { "all": { - "vib": 1.2433949042417908e-06, - "rot": 1.0403453169030267e-05, - "trans": 1.3712571865911708e-05 + "vib": 1.3011755071748667e-06, + "rot": 9.393835350938717e-06, + "trans": 1.3406182935303716e-05 }, "trans": { - "vib": 2.2984474734772506e-06, - "rot": 6.941519443679098e-06, - "trans": 2.105356580904964e-05 + "vib": 2.4874972656680253e-06, + "rot": 6.000135299947265e-06, + "trans": 2.0546150298243272e-05 }, "rot": { - "vib": 1.2336267455708361e-06, - "rot": 1.5274227608366497e-05, - "trans": 2.5418670075597083e-05 + "vib": 1.9644721746398475e-06, + "rot": 1.4442046170485729e-05, + "trans": 2.5011156326890108e-05 }, "vib": { - "vib": 4.091365216865092e-06, - "rot": 7.791289439124463e-06, - "trans": 1.1158799880975973e-05 + "vib": 3.9476768394017755e-06, + "rot": 6.796458926014316e-06, + "trans": 1.0459293022765563e-05 } } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/.gitignore b/nodes/final/ForceDecomposition_1/.gitignore new file mode 100644 index 0000000..0db29be --- /dev/null +++ b/nodes/final/ForceDecomposition_1/.gitignore @@ -0,0 +1,4 @@ +/trans_force.png +/vib_force.png +/histogram.png +/rot_force.png diff --git a/nodes/final/ForceDecomposition_1/node-meta.json b/nodes/final/ForceDecomposition_1/node-meta.json new file mode 100644 index 0000000..9947de7 --- /dev/null +++ b/nodes/final/ForceDecomposition_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "04f93c17-c5cb-43d6-9b1a-f02b38fdce68"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/rot_forces.json b/nodes/final/ForceDecomposition_1/rot_forces.json new file mode 100644 index 0000000..58a7e78 --- /dev/null +++ b/nodes/final/ForceDecomposition_1/rot_forces.json @@ -0,0 +1,8 @@ +{ + "rmse": 24.52082390634387, + "mse": 601.270805045925, + "mae": 10.955040146240947, + "max": 823.7298734743256, + "lp4": 0.03465344561567874, + "rrmse": 0.5668971763636413 +} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/trans_forces.json b/nodes/final/ForceDecomposition_1/trans_forces.json new file mode 100644 index 0000000..6006e14 --- /dev/null +++ b/nodes/final/ForceDecomposition_1/trans_forces.json @@ -0,0 +1,8 @@ +{ + "rmse": 27.92100367071059, + "mse": 779.5824459798342, + "mae": 11.766154532968931, + "max": 977.6561773797017, + "lp4": 0.0379499123139292, + "rrmse": 0.6070442072690628 +} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/vib_forces.json b/nodes/final/ForceDecomposition_1/vib_forces.json new file mode 100644 index 0000000..63615d8 --- /dev/null +++ b/nodes/final/ForceDecomposition_1/vib_forces.json @@ -0,0 +1,8 @@ +{ + "rmse": 56.44325063511985, + "mse": 3185.8405422589576, + "mae": 34.78780492076799, + "max": 1407.5611831534154, + "lp4": 0.060703181128292844, + "rrmse": 0.06835194577915062 +} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/wasserstein_distance.json b/nodes/final/ForceDecomposition_1/wasserstein_distance.json new file mode 100644 index 0000000..9f978fa --- /dev/null +++ b/nodes/final/ForceDecomposition_1/wasserstein_distance.json @@ -0,0 +1,22 @@ +{ + "all": { + "vib": 1.2620043779646916e-06, + "rot": 3.53241923403957e-05, + "trans": 4.163320237514469e-05 + }, + "trans": { + "vib": 2.463306746873665e-06, + "rot": 3.4870165961122676e-05, + "trans": 4.925669619698277e-05 + }, + "rot": { + "vib": 2.5754209948572707e-06, + "rot": 4.1953705398221276e-05, + "trans": 3.270934989392877e-05 + }, + "vib": { + "vib": 2.8640413540070006e-06, + "rot": 5.580116031660457e-05, + "trans": 2.172781790989362e-05 + } +} \ No newline at end of file diff --git a/nodes/final/MLModel/metrics.json b/nodes/final/MLModel/metrics.json new file mode 100644 index 0000000..c2a244d --- /dev/null +++ b/nodes/final/MLModel/metrics.json @@ -0,0 +1,12 @@ +{ + "epoch": 2047.0, + "epoch_time": 2.822370767593384, + "train_energy_mae": 0.4180611095876972, + "train_forces_mae": 0.035809086752834, + "train_loss": 0.0583725761555899, + "train_stress_mae": 5.549899051510892, + "val_energy_mae": 0.3934289366990505, + "val_forces_mae": 0.0419060348750359, + "val_loss": 0.1043315418639373, + "val_stress_mae": 5.310906127548549 +} \ No newline at end of file diff --git a/nodes/final/MLModel/node-meta.json b/nodes/final/MLModel/node-meta.json new file mode 100644 index 0000000..ea7ecfe --- /dev/null +++ b/nodes/final/MLModel/node-meta.json @@ -0,0 +1 @@ +{"uuid": "cc653855-01b1-457d-8435-da23fbc1cb89"} \ No newline at end of file diff --git a/nodes/final/Prediction/node-meta.json b/nodes/final/Prediction/node-meta.json index 37b34fd..08063d3 100644 --- a/nodes/final/Prediction/node-meta.json +++ b/nodes/final/Prediction/node-meta.json @@ -1 +1 @@ -{"uuid": "5a6c3711-47a8-43db-90ef-5b18c9380a6d"} \ No newline at end of file +{"uuid": "f03c5f08-9363-4008-8cad-ea74bed8a2a9"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/deviat_stress.json b/nodes/final/PredictionMetrics/deviat_stress.json index 88432d0..4c65365 100644 --- a/nodes/final/PredictionMetrics/deviat_stress.json +++ b/nodes/final/PredictionMetrics/deviat_stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.00019066720916778736, - "mse": 3.635398465183278e-08, - "mae": 0.00014026115344043416, - "max": 0.0009583366719103092, - "lp4": 1.7071061473333527e-06, - "rrmse": 0.10728610792707423 + "rmse": 0.00019632919704789305, + "mse": 3.854515361347042e-08, + "mae": 0.00014651506742305206, + "max": 0.0008665321736503924, + "lp4": 1.7347398678312925e-06, + "rrmse": 0.11047203929638612 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/energy.json b/nodes/final/PredictionMetrics/energy.json index 7015662..78e688c 100644 --- a/nodes/final/PredictionMetrics/energy.json +++ b/nodes/final/PredictionMetrics/energy.json @@ -1,8 +1,8 @@ { - "rmse": 2.213802535370328, - "mse": 4.900921665612093, - "mae": 1.9407722632185878, - "max": 4.812930954445619, - "lp4": 0.08160489975396622, - "rrmse": 0.1953431850044434 + "rmse": 2.421549241715734, + "mse": 5.863900730054045, + "mae": 2.1194460660005765, + "max": 5.471651862040744, + "lp4": 0.08944976216256365, + "rrmse": 0.21367449624079343 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/forces.json b/nodes/final/PredictionMetrics/forces.json index c7e448a..9461f94 100644 --- a/nodes/final/PredictionMetrics/forces.json +++ b/nodes/final/PredictionMetrics/forces.json @@ -1,8 +1,8 @@ { - "rmse": 107.24520134361879, - "mse": 11501.533211233334, - "mae": 46.02709729453343, - "max": 7660.761026301045, - "lp4": 0.23468932447768467, - "rrmse": 0.14387531252560778 + "rmse": 107.6741674740274, + "mse": 11593.726341224901, + "mae": 45.674523958532696, + "max": 7638.806242270802, + "lp4": 0.23465115353075375, + "rrmse": 0.1444507940884396 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/hydro_stress.json b/nodes/final/PredictionMetrics/hydro_stress.json index cead9fb..28db5a7 100644 --- a/nodes/final/PredictionMetrics/hydro_stress.json +++ b/nodes/final/PredictionMetrics/hydro_stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.0011307787821003023, - "mse": 1.278660654048243e-06, - "mae": 0.0010765052130444427, - "max": 0.002636701193138452, - "lp4": 3.787322013051269e-05, - "rrmse": 0.12984951764420075 + "rmse": 0.0010408721113587304, + "mse": 1.0834147522043812e-06, + "mae": 0.0009452561289603479, + "max": 0.0027178286524708194, + "lp4": 3.731164025960142e-05, + "rrmse": 0.11952536051144555 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/node-meta.json b/nodes/final/PredictionMetrics/node-meta.json index fb6ec02..4410adf 100644 --- a/nodes/final/PredictionMetrics/node-meta.json +++ b/nodes/final/PredictionMetrics/node-meta.json @@ -1 +1 @@ -{"uuid": "56a319f8-ecf4-4038-9862-9192090d81f4"} \ No newline at end of file +{"uuid": "fbbfc2a3-70e0-4e6d-a619-6b3ff5b86f5a"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/stress.json b/nodes/final/PredictionMetrics/stress.json index 674c903..aaf835e 100644 --- a/nodes/final/PredictionMetrics/stress.json +++ b/nodes/final/PredictionMetrics/stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.0006801280781352242, - "mse": 4.625742026679137e-07, - "mae": 0.0004475312851149089, - "max": 0.0027381063882959537, - "lp4": 5.700115956031479e-06, - "rrmse": 0.12097596523735125 + "rmse": 0.0006322051916492495, + "mse": 3.996834043482642e-07, + "mae": 0.0004090460123316936, + "max": 0.002812452229951318, + "lp4": 5.619061217678111e-06, + "rrmse": 0.11245180980842608 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/.gitignore b/nodes/final/PredictionMetrics_1/.gitignore new file mode 100644 index 0000000..251ed6f --- /dev/null +++ b/nodes/final/PredictionMetrics_1/.gitignore @@ -0,0 +1,6 @@ +/energy_df.csv +/forces_df.csv +/plots +/stress_df.csv +/stress_deviatoric_df.csv +/stress_hydrostatic_df.csv diff --git a/nodes/final/PredictionMetrics_1/deviat_stress.json b/nodes/final/PredictionMetrics_1/deviat_stress.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/nodes/final/PredictionMetrics_1/deviat_stress.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/energy.json b/nodes/final/PredictionMetrics_1/energy.json new file mode 100644 index 0000000..64ef56f --- /dev/null +++ b/nodes/final/PredictionMetrics_1/energy.json @@ -0,0 +1,8 @@ +{ + "rmse": 1.4715978775290381, + "mse": 2.1656003131479697, + "mae": 1.4501682484160119, + "max": 1.9658209573826753, + "lp4": 0.04771236753823363, + "rrmse": 0.622916665563101 +} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/forces.json b/nodes/final/PredictionMetrics_1/forces.json new file mode 100644 index 0000000..e1e0324 --- /dev/null +++ b/nodes/final/PredictionMetrics_1/forces.json @@ -0,0 +1,8 @@ +{ + "rmse": 72.1955583006253, + "mse": 5212.198638338986, + "mae": 39.232797765313656, + "max": 2929.262933594834, + "lp4": 0.08530095738274, + "rrmse": 0.09933145720547641 +} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/hydro_stress.json b/nodes/final/PredictionMetrics_1/hydro_stress.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/nodes/final/PredictionMetrics_1/hydro_stress.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/node-meta.json b/nodes/final/PredictionMetrics_1/node-meta.json new file mode 100644 index 0000000..b0fa09b --- /dev/null +++ b/nodes/final/PredictionMetrics_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8eb794d1-b942-4bc2-9193-f0f15c003d3d"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/stress.json b/nodes/final/PredictionMetrics_1/stress.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/nodes/final/PredictionMetrics_1/stress.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/nodes/final/Prediction_1/.gitignore b/nodes/final/Prediction_1/.gitignore new file mode 100644 index 0000000..588760b --- /dev/null +++ b/nodes/final/Prediction_1/.gitignore @@ -0,0 +1 @@ +/atoms.h5 diff --git a/nodes/final/Prediction_1/node-meta.json b/nodes/final/Prediction_1/node-meta.json new file mode 100644 index 0000000..6c92c7a --- /dev/null +++ b/nodes/final/Prediction_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "35cf6f8f-09bf-4996-a901-0bca45ca6a0e"} \ No newline at end of file diff --git a/params.yaml b/params.yaml index 0d7571e..676be9a 100644 --- a/params.yaml +++ b/params.yaml @@ -911,6 +911,21 @@ bootstrap_1_ConfigurationSelection_1: bootstrap_1_ConfigurationSelection_2: n_configurations: 20 seed: 1234 +deployment_ASEMD: + data_id: -1 + dump_rate: 10000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + steps: 10000 + use_momenta: false +deployment_ASEMD+thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 evaluation_BoxScale: data_id: -1 num: 50 @@ -1002,6 +1017,30 @@ evaluation_BoxScale_9: stop: 1.7 evaluation_BoxScale_9+mapping: frozen: false +final_AddData: + lines_to_read: null +final_BoxScale: + data_id: -1 + num: 100 + start: 0.9 + stop: 2.0 +final_BoxScale+mapping: + frozen: false +final_ConfigurationSelection: + indices: + _type: slice + value: + start: 2000 + step: 1 + stop: null +final_ConfigurationSelection_1: + n_configurations: 100 + seed: 1234 +final_MLModel: + jax_enable_x64: true + use_energy: true + use_forces: true + use_stresses: false volume_scan_ASEMD: data_id: -1 dump_rate: 1000 diff --git a/zntrack.json b/zntrack.json index e783cc3..f5d703d 100644 --- a/zntrack.json +++ b/zntrack.json @@ -14285,5 +14285,758 @@ "_type": "pathlib.Path", "value": "nodes/evaluation_BoxScale_12+mapping" } + }, + "deployment_ASEMD": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "ASEGeoOpt", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Apax", + "name": "final_MLModel", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "model_outs": { + "_type": "pathlib.Path", + "value": "$nwd$/model" + }, + "modifier": null, + "thermostat": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "LangevinThermostat", + "name": "deployment_ASEMD+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/deployment/ASEMD" + } + }, + "deployment_ASEMD+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/deployment_ASEMD+thermostat" + } + }, + "final_MLModel": { + "config": "config/apax_final.yaml", + "data": { + "_type": "znflow.CombinedConnections", + "value": { + "connections": [ + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "IndexSelection", + "name": "AL2_2_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "AL2_2_ASEGeoOpt_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_2_CP2KSinglePoint", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "AL2_3_ASEGeoOpt_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_3_CP2KSinglePoint", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "AL2_4_ASEGeoOpt_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_4_CP2KSinglePoint", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "AL2_5_ASEGeoOpt_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_5_CP2KSinglePoint", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + ], + "item": null + } + }, + "metrics_epoch": { + "_type": "pathlib.Path", + "value": "$nwd$/log.csv" + }, + "model": null, + "model_directory": { + "_type": "pathlib.Path", + "value": "$nwd$/apax_model" + }, + "train_data_file": { + "_type": "pathlib.Path", + "value": "$nwd$/train_atoms.extxyz" + }, + "train_log_file": { + "_type": "pathlib.Path", + "value": "$nwd$/train.log" + }, + "validation_data": { + "_type": "znflow.CombinedConnections", + "value": { + "connections": [ + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "IndexSelection", + "name": "AL2_2_ConfigurationSelection_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_2_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_3_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_4_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_5_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + ], + "item": null + } + }, + "validation_data_file": { + "_type": "pathlib.Path", + "value": "$nwd$/val_atoms.extxyz" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/MLModel" + } + }, + "final_Prediction": { + "data": { + "_type": "znflow.CombinedConnections", + "value": { + "connections": [ + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "IndexSelection", + "name": "AL2_2_ConfigurationSelection_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_2_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_3_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_4_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_5_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + ], + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Apax", + "name": "final_MLModel", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/Prediction" + } + }, + "final_PredictionMetrics": { + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Prediction", + "name": "final_Prediction", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "energy_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/energy_df.csv" + }, + "forces_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/forces_df.csv" + }, + "plots_dir": { + "_type": "pathlib.Path", + "value": "$nwd$/plots" + }, + "stress_deviatoric_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_deviatoric_df.csv" + }, + "stress_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_df.csv" + }, + "stress_hydrostatic_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_hydrostatic_df.csv" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/PredictionMetrics" + } + }, + "final_ForceDecomposition": { + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Prediction", + "name": "final_Prediction", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "histogram_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/histogram.png" + }, + "rot_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/rot_force.png" + }, + "trans_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/trans_force.png" + }, + "vib_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/vib_force.png" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/ForceDecomposition" + } + }, + "final_BoxScale": { + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "ASEGeoOpt", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "mapping": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "BarycenterMapping", + "name": "final_BoxScale+mapping", + "remote": null, + "rev": null + } + }, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Apax", + "name": "final_MLModel", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "model_outs": { + "_type": "pathlib.Path", + "value": "$nwd$/model" + }, + "plot": { + "_type": "pathlib.Path", + "value": "$nwd$/energy.png" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/BoxScale" + } + }, + "final_BoxScale+mapping": { + "data": null, + "data_file": null, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final_BoxScale+mapping" + } + }, + "final_AddData": { + "file": "data/aimd_360K.extxyz", + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/AddData" + } + }, + "final_ConfigurationSelection": { + "data": { + "final_AddData": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "AddData", + "name": "final_AddData", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + } + }, + "data_file": null, + "exclude": null, + "exclude_configurations": null, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/ConfigurationSelection" + } + }, + "final_ConfigurationSelection_1": { + "data": { + "final_ConfigurationSelection": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "IndexSelection", + "name": "final_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + } + }, + "data_file": null, + "exclude": null, + "exclude_configurations": null, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/ConfigurationSelection_1" + } + }, + "final_Prediction_1": { + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "RandomSelection", + "name": "final_ConfigurationSelection_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Apax", + "name": "final_MLModel", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/Prediction_1" + } + }, + "final_PredictionMetrics_1": { + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Prediction", + "name": "final_Prediction_1", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "energy_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/energy_df.csv" + }, + "forces_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/forces_df.csv" + }, + "plots_dir": { + "_type": "pathlib.Path", + "value": "$nwd$/plots" + }, + "stress_deviatoric_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_deviatoric_df.csv" + }, + "stress_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_df.csv" + }, + "stress_hydrostatic_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_hydrostatic_df.csv" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/PredictionMetrics_1" + } + }, + "final_ForceDecomposition_1": { + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Prediction", + "name": "final_Prediction_1", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "histogram_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/histogram.png" + }, + "rot_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/rot_force.png" + }, + "trans_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/trans_force.png" + }, + "vib_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/vib_force.png" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/ForceDecomposition_1" + } } } \ No newline at end of file