IPSProjects · PythonFZ · Sep 23, 2023
diff --git a/dvc.lock b/dvc.lock
diff --git a/dvc.yaml b/dvc.yaml
diff --git a/main.py b/main.py
@@ -353,4 +353,47 @@
     prediction = ips.analysis.Prediction(data=validation_data, model=model)
     metrics = ips.analysis.PredictionMetrics(data=prediction)
 
-project.build()
+
+locality_constraints = {}
+for atom_type in ["N", "C", "H", "F"]:
+    locality_constraints[atom_type] = []
+    for radius in [1, 2, 3, 4, 5, 6, 7, 8, 9]:
+        locality_constraints[atom_type].append(
+            ips.calculators.FixedSphereConstraint(
+                atom_id=0, radius=radius, atom_type=atom_type
+            )
+        )
+
+locality_groups = []
+for atom_type in locality_constraints:
+    with project.group("locality", atom_type) as group:
+        locality_groups.append(group)
+        md_list = []
+        dft_list = []
+        for constraint in locality_constraints[atom_type]:
+            md = ips.calculators.ASEMD(
+                    data=geopt.atoms,
+                    data_id=-1,
+                    model=model,
+                    thermostat=thermostat,
+                    checker_list=[uncertainty_check],
+                    constraint_list=[constraint],
+                    steps=7000,
+                    sampling_rate=1000,
+                )
+            md_list.append(md)
+
+            cp2k = ips.calculators.CP2KSinglePoint(
+                data=md.atoms,
+                cp2k_params="config/cp2k.yaml",
+                cp2k_files=["GTH_BASIS_SETS", "GTH_POTENTIALS", "dftd3.dat"],
+                cp2k_shell=cp2k_shell,
+            )
+            dft_list.append(cp2k)
+
+        analysis = ips.analysis.AnalyseSingleForceSensitivity(
+            data=dft_list,
+            sim_list=md_list,
+        )
+
+project.build(nodes=locality_groups)
diff --git a/nodes/locality/C/ASEMD/.gitignore b/nodes/locality/C/ASEMD/.gitignore
@@ -0,0 +1,4 @@
+/metrics_dict.csv
+/velocities_cache.json
+/trajectory.h5
+/model
diff --git a/nodes/locality/C/ASEMD/node-meta.json b/nodes/locality/C/ASEMD/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "60cc93a2-db3e-4743-9220-ca25f052ffd4"}
diff --git a/nodes/locality/C/ASEMD/steps_before_stopping.json b/nodes/locality/C/ASEMD/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/C/ASEMD_1/.gitignore b/nodes/locality/C/ASEMD_1/.gitignore
@@ -0,0 +1,4 @@
+/model
+/trajectory.h5
+/velocities_cache.json
+/metrics_dict.csv
diff --git a/nodes/locality/C/ASEMD_1/node-meta.json b/nodes/locality/C/ASEMD_1/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "280612a1-bbbe-4d8d-83cf-8ac30b2d276a"}
diff --git a/nodes/locality/C/ASEMD_1/steps_before_stopping.json b/nodes/locality/C/ASEMD_1/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/C/ASEMD_2/.gitignore b/nodes/locality/C/ASEMD_2/.gitignore
@@ -0,0 +1,4 @@
+/model
+/metrics_dict.csv
+/velocities_cache.json
+/trajectory.h5
diff --git a/nodes/locality/C/ASEMD_2/node-meta.json b/nodes/locality/C/ASEMD_2/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "4df76a4e-44f2-42c2-ab16-a00bfc77eeb7"}
diff --git a/nodes/locality/C/ASEMD_2/steps_before_stopping.json b/nodes/locality/C/ASEMD_2/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/C/ASEMD_3/.gitignore b/nodes/locality/C/ASEMD_3/.gitignore
@@ -0,0 +1,4 @@
+/model
+/metrics_dict.csv
+/trajectory.h5
+/velocities_cache.json
diff --git a/nodes/locality/C/ASEMD_3/node-meta.json b/nodes/locality/C/ASEMD_3/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "60933537-d291-4a82-9db7-d0f409a44ca1"}
diff --git a/nodes/locality/C/ASEMD_3/steps_before_stopping.json b/nodes/locality/C/ASEMD_3/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/C/ASEMD_4/.gitignore b/nodes/locality/C/ASEMD_4/.gitignore
@@ -0,0 +1,4 @@
+/metrics_dict.csv
+/model
+/trajectory.h5
+/velocities_cache.json
diff --git a/nodes/locality/C/ASEMD_4/node-meta.json b/nodes/locality/C/ASEMD_4/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "f292857c-dae3-434d-9be2-19eb493363de"}
diff --git a/nodes/locality/C/ASEMD_4/steps_before_stopping.json b/nodes/locality/C/ASEMD_4/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/C/ASEMD_5/.gitignore b/nodes/locality/C/ASEMD_5/.gitignore
@@ -0,0 +1,4 @@
+/model
+/metrics_dict.csv
+/trajectory.h5
+/velocities_cache.json
diff --git a/nodes/locality/C/ASEMD_5/node-meta.json b/nodes/locality/C/ASEMD_5/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "b2d5a510-5f80-4d6d-b578-18e9c34349f6"}
diff --git a/nodes/locality/C/ASEMD_5/steps_before_stopping.json b/nodes/locality/C/ASEMD_5/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/C/ASEMD_6/.gitignore b/nodes/locality/C/ASEMD_6/.gitignore
@@ -0,0 +1,4 @@
+/trajectory.h5
+/metrics_dict.csv
+/model
+/velocities_cache.json
diff --git a/nodes/locality/C/ASEMD_6/node-meta.json b/nodes/locality/C/ASEMD_6/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "44d2cf0f-59ed-45a5-9904-13e09337a93c"}
diff --git a/nodes/locality/C/ASEMD_6/steps_before_stopping.json b/nodes/locality/C/ASEMD_6/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/C/ASEMD_7/.gitignore b/nodes/locality/C/ASEMD_7/.gitignore
@@ -0,0 +1,4 @@
+/model
+/trajectory.h5
+/velocities_cache.json
+/metrics_dict.csv
diff --git a/nodes/locality/C/ASEMD_7/node-meta.json b/nodes/locality/C/ASEMD_7/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "37ff4d2a-5069-450c-b1e0-716d755cc277"}
diff --git a/nodes/locality/C/ASEMD_7/steps_before_stopping.json b/nodes/locality/C/ASEMD_7/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/C/ASEMD_8/.gitignore b/nodes/locality/C/ASEMD_8/.gitignore
@@ -0,0 +1,4 @@
+/metrics_dict.csv
+/velocities_cache.json
+/trajectory.h5
+/model
diff --git a/nodes/locality/C/ASEMD_8/node-meta.json b/nodes/locality/C/ASEMD_8/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "d1cd5b46-70ad-4e45-b8bf-d65321dc7411"}
diff --git a/nodes/locality/C/ASEMD_8/steps_before_stopping.json b/nodes/locality/C/ASEMD_8/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/C/AnalyseSingleForceSensitivity/.gitignore b/nodes/locality/C/AnalyseSingleForceSensitivity/.gitignore
@@ -0,0 +1,2 @@
+/sensitivity.png
+/sensitivity.csv
diff --git a/nodes/locality/C/AnalyseSingleForceSensitivity/node-meta.json b/nodes/locality/C/AnalyseSingleForceSensitivity/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "7446b5f7-f267-47ed-a8f1-6dd6b890e4eb"}
diff --git a/nodes/locality/C/CP2KSinglePoint/.gitignore b/nodes/locality/C/CP2KSinglePoint/.gitignore
@@ -0,0 +1,2 @@
+/atoms.h5
+/cp2k
diff --git a/nodes/locality/C/CP2KSinglePoint/node-meta.json b/nodes/locality/C/CP2KSinglePoint/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "618ec2fd-209d-4b62-a298-0a3a25080337"}
diff --git a/nodes/locality/C/CP2KSinglePoint_1/.gitignore b/nodes/locality/C/CP2KSinglePoint_1/.gitignore
@@ -0,0 +1,2 @@
+/atoms.h5
+/cp2k
diff --git a/nodes/locality/C/CP2KSinglePoint_1/node-meta.json b/nodes/locality/C/CP2KSinglePoint_1/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "ebba941d-1de9-4490-b5b3-b0d52b6b944f"}
diff --git a/nodes/locality/C/CP2KSinglePoint_2/.gitignore b/nodes/locality/C/CP2KSinglePoint_2/.gitignore
@@ -0,0 +1,2 @@
+/cp2k
+/atoms.h5
diff --git a/nodes/locality/C/CP2KSinglePoint_2/node-meta.json b/nodes/locality/C/CP2KSinglePoint_2/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "19f1ac39-a6d0-47ae-9ce4-20aef6dc9d33"}
diff --git a/nodes/locality/C/CP2KSinglePoint_3/.gitignore b/nodes/locality/C/CP2KSinglePoint_3/.gitignore
@@ -0,0 +1,2 @@
+/atoms.h5
+/cp2k
diff --git a/nodes/locality/C/CP2KSinglePoint_3/node-meta.json b/nodes/locality/C/CP2KSinglePoint_3/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "278a1a78-9301-462b-9d4e-e21ab255077c"}
diff --git a/nodes/locality/C/CP2KSinglePoint_4/.gitignore b/nodes/locality/C/CP2KSinglePoint_4/.gitignore
@@ -0,0 +1,2 @@
+/cp2k
+/atoms.h5
diff --git a/nodes/locality/C/CP2KSinglePoint_4/node-meta.json b/nodes/locality/C/CP2KSinglePoint_4/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "8a8eb456-4032-4546-8998-e47b126ccf8e"}
diff --git a/nodes/locality/C/CP2KSinglePoint_5/.gitignore b/nodes/locality/C/CP2KSinglePoint_5/.gitignore
@@ -0,0 +1,2 @@
+/atoms.h5
+/cp2k
diff --git a/nodes/locality/C/CP2KSinglePoint_5/node-meta.json b/nodes/locality/C/CP2KSinglePoint_5/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "201f1c2b-ca9f-4a39-9555-bb4cca33b592"}
diff --git a/nodes/locality/C/CP2KSinglePoint_6/.gitignore b/nodes/locality/C/CP2KSinglePoint_6/.gitignore
@@ -0,0 +1,2 @@
+/atoms.h5
+/cp2k
diff --git a/nodes/locality/C/CP2KSinglePoint_6/node-meta.json b/nodes/locality/C/CP2KSinglePoint_6/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "7a95c787-458b-4c4d-890e-8d1dcf38c5bd"}
diff --git a/nodes/locality/C/CP2KSinglePoint_7/.gitignore b/nodes/locality/C/CP2KSinglePoint_7/.gitignore
@@ -0,0 +1,2 @@
+/cp2k
+/atoms.h5
diff --git a/nodes/locality/C/CP2KSinglePoint_7/node-meta.json b/nodes/locality/C/CP2KSinglePoint_7/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "2375bc23-b698-40d2-a347-fbfe8f3f0767"}
diff --git a/nodes/locality/C/CP2KSinglePoint_8/.gitignore b/nodes/locality/C/CP2KSinglePoint_8/.gitignore
@@ -0,0 +1,2 @@
+/atoms.h5
+/cp2k
diff --git a/nodes/locality/C/CP2KSinglePoint_8/node-meta.json b/nodes/locality/C/CP2KSinglePoint_8/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "b66be2dc-5ad8-4e5e-929a-d85726ec561a"}
diff --git a/nodes/locality/C/locality_C_ASEMD_1_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_1_checker_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "45645112-4c74-4c7e-8493-861431637611"}
diff --git a/nodes/locality/C/locality_C_ASEMD_1_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_1_constraint_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "51fa7f14-c0a0-4dfa-8383-6a787626bfdf"}
diff --git a/nodes/locality/C/locality_C_ASEMD_1_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_1_thermostat/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "5348fe6c-1a58-4605-a5e1-fbd3acb109cd"}
diff --git a/nodes/locality/C/locality_C_ASEMD_2_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_2_checker_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "5fc12fe4-1824-47a3-9d07-cf42ec98bde8"}
diff --git a/nodes/locality/C/locality_C_ASEMD_2_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_2_constraint_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "323b4320-1ab0-4b7c-8bf7-b783ca921fe7"}
diff --git a/nodes/locality/C/locality_C_ASEMD_2_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_2_thermostat/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "7ade1400-18f4-4421-b106-d0dabdb0c04c"}
diff --git a/nodes/locality/C/locality_C_ASEMD_3_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_3_checker_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "07c5bff1-282e-4846-b7a7-17e0d8e4f54d"}
diff --git a/nodes/locality/C/locality_C_ASEMD_3_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_3_constraint_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "aedb3280-0a8e-4497-b4d4-cd1a29916562"}
diff --git a/nodes/locality/C/locality_C_ASEMD_3_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_3_thermostat/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "f7f8fd5e-1428-4c4a-b211-9c1243c4c24b"}
diff --git a/nodes/locality/C/locality_C_ASEMD_4_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_4_checker_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "44061be9-83c4-4da4-8236-a0c46b79a0a7"}
diff --git a/nodes/locality/C/locality_C_ASEMD_4_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_4_constraint_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "4e3a91f6-56f1-4984-b659-0e6e8af48335"}
diff --git a/nodes/locality/C/locality_C_ASEMD_4_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_4_thermostat/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "89367e8f-7487-4368-a9b4-91e898c6d888"}
diff --git a/nodes/locality/C/locality_C_ASEMD_5_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_5_checker_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "12e76ddc-1b39-44b9-8a69-104259a50625"}
diff --git a/nodes/locality/C/locality_C_ASEMD_5_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_5_constraint_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "a5bfb723-bfa8-4429-9d44-c8f74cbe8c0a"}
diff --git a/nodes/locality/C/locality_C_ASEMD_5_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_5_thermostat/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "3143a821-3ce7-4c59-b1d8-19dcb1cfb761"}
diff --git a/nodes/locality/C/locality_C_ASEMD_6_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_6_checker_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "99a60268-14f4-4448-a6ec-a8343ba5879b"}
diff --git a/nodes/locality/C/locality_C_ASEMD_6_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_6_constraint_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "0eb4634b-9ca2-4f2c-bbf2-7c6749d71bc6"}
diff --git a/nodes/locality/C/locality_C_ASEMD_6_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_6_thermostat/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "e6e8ed38-48ae-486d-8af4-86b7a020fcbd"}
diff --git a/nodes/locality/C/locality_C_ASEMD_7_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_7_checker_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "c7dc8fa9-82c1-48f3-a9cf-cd36d9dfd89c"}
diff --git a/nodes/locality/C/locality_C_ASEMD_7_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_7_constraint_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "776c1ff5-9c8a-4d18-b236-b52b01a3e07f"}
diff --git a/nodes/locality/C/locality_C_ASEMD_7_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_7_thermostat/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "7e6bd4c9-756c-4967-a378-02df6cbd73c9"}
diff --git a/nodes/locality/C/locality_C_ASEMD_8_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_8_checker_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "50a1afff-82df-4cba-9803-c48b6adacd9f"}
diff --git a/nodes/locality/C/locality_C_ASEMD_8_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_8_constraint_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "9429936a-dd5b-4362-91a9-98fe08fadfab"}
diff --git a/nodes/locality/C/locality_C_ASEMD_8_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_8_thermostat/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "52df6c2d-3081-4208-bfcb-5f645997b5a1"}
diff --git a/nodes/locality/C/locality_C_ASEMD_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_checker_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "036782d2-387c-4a2b-8d79-b1856b3b6a04"}
diff --git a/nodes/locality/C/locality_C_ASEMD_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_constraint_list_0/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "85a3768e-6c7a-4887-9e82-fb9e1f54dc81"}
diff --git a/nodes/locality/C/locality_C_ASEMD_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_thermostat/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "f2e47778-61f2-4e21-bf8a-cca7ec3ecf05"}
diff --git a/nodes/locality/F/ASEMD/.gitignore b/nodes/locality/F/ASEMD/.gitignore
@@ -0,0 +1,4 @@
+/model
+/trajectory.h5
+/metrics_dict.csv
+/velocities_cache.json
diff --git a/nodes/locality/F/ASEMD/node-meta.json b/nodes/locality/F/ASEMD/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "a9c5181d-8e41-4991-bd3d-feda417de6e6"}
diff --git a/nodes/locality/F/ASEMD/steps_before_stopping.json b/nodes/locality/F/ASEMD/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/F/ASEMD_1/.gitignore b/nodes/locality/F/ASEMD_1/.gitignore
@@ -0,0 +1,4 @@
+/trajectory.h5
+/metrics_dict.csv
+/model
+/velocities_cache.json
diff --git a/nodes/locality/F/ASEMD_1/node-meta.json b/nodes/locality/F/ASEMD_1/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "2fee66ea-cd5a-4847-af06-30612a77e10b"}
diff --git a/nodes/locality/F/ASEMD_1/steps_before_stopping.json b/nodes/locality/F/ASEMD_1/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/F/ASEMD_2/.gitignore b/nodes/locality/F/ASEMD_2/.gitignore
@@ -0,0 +1,4 @@
+/velocities_cache.json
+/metrics_dict.csv
+/trajectory.h5
+/model
diff --git a/nodes/locality/F/ASEMD_2/node-meta.json b/nodes/locality/F/ASEMD_2/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "ca910632-debd-4e1b-b3ee-78f562665666"}
diff --git a/nodes/locality/F/ASEMD_2/steps_before_stopping.json b/nodes/locality/F/ASEMD_2/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/F/ASEMD_3/.gitignore b/nodes/locality/F/ASEMD_3/.gitignore
@@ -0,0 +1,4 @@
+/trajectory.h5
+/velocities_cache.json
+/metrics_dict.csv
+/model
diff --git a/nodes/locality/F/ASEMD_3/node-meta.json b/nodes/locality/F/ASEMD_3/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "6ac889e5-269d-4fe8-b62f-dfc027588f26"}
diff --git a/nodes/locality/F/ASEMD_3/steps_before_stopping.json b/nodes/locality/F/ASEMD_3/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/F/ASEMD_4/.gitignore b/nodes/locality/F/ASEMD_4/.gitignore
@@ -0,0 +1,4 @@
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+/model
+/metrics_dict.csv
+/trajectory.h5
diff --git a/nodes/locality/F/ASEMD_4/node-meta.json b/nodes/locality/F/ASEMD_4/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "4f549624-4147-422e-a883-225ee0319cf9"}
diff --git a/nodes/locality/F/ASEMD_4/steps_before_stopping.json b/nodes/locality/F/ASEMD_4/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/F/ASEMD_5/.gitignore b/nodes/locality/F/ASEMD_5/.gitignore
@@ -0,0 +1,4 @@
+/trajectory.h5
+/model
+/metrics_dict.csv
+/velocities_cache.json
diff --git a/nodes/locality/F/ASEMD_5/node-meta.json b/nodes/locality/F/ASEMD_5/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "637914af-3118-462c-a720-e960d2716be2"}
diff --git a/nodes/locality/F/ASEMD_5/steps_before_stopping.json b/nodes/locality/F/ASEMD_5/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/F/ASEMD_6/.gitignore b/nodes/locality/F/ASEMD_6/.gitignore
@@ -0,0 +1,4 @@
+/velocities_cache.json
+/model
+/metrics_dict.csv
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diff --git a/nodes/locality/F/ASEMD_6/node-meta.json b/nodes/locality/F/ASEMD_6/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "549bff47-0fe1-4f3f-b56a-b4a48f1044d2"}
diff --git a/nodes/locality/F/ASEMD_6/steps_before_stopping.json b/nodes/locality/F/ASEMD_6/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/F/ASEMD_7/.gitignore b/nodes/locality/F/ASEMD_7/.gitignore
@@ -0,0 +1,4 @@
+/model
+/metrics_dict.csv
+/trajectory.h5
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diff --git a/nodes/locality/F/ASEMD_7/node-meta.json b/nodes/locality/F/ASEMD_7/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "08afaf70-cac3-4aaa-964a-44d4dac2facd"}
diff --git a/nodes/locality/F/ASEMD_7/steps_before_stopping.json b/nodes/locality/F/ASEMD_7/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/F/ASEMD_8/.gitignore b/nodes/locality/F/ASEMD_8/.gitignore
@@ -0,0 +1,4 @@
+/model
+/trajectory.h5
+/velocities_cache.json
+/metrics_dict.csv
diff --git a/nodes/locality/F/ASEMD_8/node-meta.json b/nodes/locality/F/ASEMD_8/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "6dbd32bd-9122-469b-9982-33e1b45a2e3f"}
diff --git a/nodes/locality/F/ASEMD_8/steps_before_stopping.json b/nodes/locality/F/ASEMD_8/steps_before_stopping.json
@@ -0,0 +1 @@
+-1
diff --git a/nodes/locality/F/AnalyseSingleForceSensitivity/.gitignore b/nodes/locality/F/AnalyseSingleForceSensitivity/.gitignore
@@ -0,0 +1,2 @@
+/sensitivity.csv
+/sensitivity.png
diff --git a/nodes/locality/F/AnalyseSingleForceSensitivity/node-meta.json b/nodes/locality/F/AnalyseSingleForceSensitivity/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "ac2da2d5-6da6-4ff2-a237-2094424fec73"}
diff --git a/nodes/locality/F/CP2KSinglePoint/.gitignore b/nodes/locality/F/CP2KSinglePoint/.gitignore
@@ -0,0 +1,2 @@
+/atoms.h5
+/cp2k
diff --git a/nodes/locality/F/CP2KSinglePoint/node-meta.json b/nodes/locality/F/CP2KSinglePoint/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "4672b9c8-78be-4f25-88d0-ee1bc29d63b9"}
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		{"uuid": "60cc93a2-db3e-4743-9220-ca25f052ffd4"}
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		@@ -0,0 +1 @@
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		@@ -0,0 +1 @@
		{"uuid": "60933537-d291-4a82-9db7-d0f409a44ca1"}
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		@@ -0,0 +1 @@
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		@@ -0,0 +1 @@
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		@@ -0,0 +1 @@
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		@@ -0,0 +1 @@
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		@@ -0,0 +1 @@
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