Pines

conda/py-plumed/meta.yaml

@@ -17,12 +17,12 @@ requirements:
     - {{ compiler('c') }}
     - make
   host:
-    - python
+    - python >=3.7,<3.11
     - pip
     - cython
   run:
     - plumed
-    - python
+    - python >=3.7,<3.11
 
 test:
   imports:

regtest/.gitignore

@@ -45,6 +45,7 @@
 !/wham
 !/metatomic
 !/sizeshape
+!/pines
 
 # These files we just want to ignore completely
 tmp

regtest/pines/Makefile

@@ -0,0 +1,2 @@
+include ../scripts/module.make
+

regtest/pines/rt-pines/Makefile

@@ -0,0 +1 @@
+include ../../scripts/test.make

regtest/pines/rt-pines/colvar.reference

@@ -0,0 +1,102 @@
+#! FIELDS time pines.ELEMENT-0 pines.ELEMENT-1 pines.ELEMENT-2 pines.ELEMENT-3
+ 0.000000   0.0037   0.9313   0.8311   0.8671
+ 1.000000   0.0036   0.9382   0.8222   0.8569
+ 2.000000   0.0036   0.9461   0.8211   0.8488
+ 3.000000   0.0035   0.9390   0.8195   0.8342
+ 4.000000   0.0034   0.9252   0.8117   0.8346
+ 5.000000   0.0033   0.9190   0.8067   0.8183
+ 6.000000   0.0032   0.9136   0.8192   0.8276
+ 7.000000   0.0030   0.9312   0.8136   0.8427
+ 8.000000   0.0029   0.9388   0.7980   0.8539
+ 9.000000   0.0029   0.9358   0.8040   0.8619
+ 10.000000   0.0030   0.9273   0.8102   0.8597
+ 11.000000   0.0030   0.9186   0.8446   0.8450
+ 12.000000   0.0031   0.9289   0.8139   0.8514
+ 13.000000   0.0032   0.9362   0.8276   0.8699
+ 14.000000   0.0033   0.9330   0.8363   0.8698
+ 15.000000   0.0034   0.9195   0.8502   0.8598
+ 16.000000   0.0034   0.9033   0.8524   0.8611
+ 17.000000   0.0035   0.9052   0.8358   0.8724
+ 18.000000   0.0035   0.9259   0.8315   0.8637
+ 19.000000   0.0035   0.9333   0.8214   0.8483
+ 20.000000   0.0036   0.9300   0.8358   0.8711
+ 21.000000   0.0036   0.9322   0.8498   0.8788
+ 22.000000   0.0037   0.9269   0.8522   0.8793
+ 23.000000   0.0038   0.9143   0.8650   0.8658
+ 24.000000   0.0038   0.9070   0.8161   0.8637
+ 25.000000   0.0038   0.9091   0.8100   0.8686
+ 26.000000   0.0038   0.9122   0.8136   0.8619
+ 27.000000   0.0038   0.9115   0.8251   0.8469
+ 28.000000   0.0037   0.9145   0.8319   0.8503
+ 29.000000   0.0037   0.9208   0.8502   0.8639
+ 30.000000   0.0037   0.9372   0.8509   0.8618
+ 31.000000   0.0036   0.9418   0.8438   0.8491
+ 32.000000   0.0037   0.9332   0.8060   0.8381
+ 33.000000   0.0038   0.9411   0.8079   0.8242
+ 34.000000   0.0038   0.9443   0.8164   0.8222
+ 35.000000   0.0039   0.9364   0.8030   0.8182
+ 36.000000   0.0040   0.9294   0.7847   0.8350
+ 37.000000   0.0040   0.9350   0.8007   0.8415
+ 38.000000   0.0042   0.9340   0.7993   0.8363
+ 39.000000   0.0044   0.9197   0.8223   0.8238
+ 40.000000   0.0046   0.9212   0.8141   0.8368
+ 41.000000   0.0048   0.9279   0.8053   0.8527
+ 42.000000   0.0050   0.9276   0.8401   0.8561
+ 43.000000   0.0051   0.9334   0.8579   0.8781
+ 44.000000   0.0051   0.9353   0.8557   0.8941
+ 45.000000   0.0051   0.9349   0.8580   0.8859
+ 46.000000   0.0050   0.9319   0.8473   0.8731
+ 47.000000   0.0049   0.9297   0.8328   0.8338
+ 48.000000   0.0047   0.9322   0.8160   0.8369
+ 49.000000   0.0046   0.9401   0.8120   0.8672
+ 50.000000   0.0046   0.9461   0.8127   0.8882
+ 51.000000   0.0047   0.9341   0.8063   0.9037
+ 52.000000   0.0049   0.9268   0.8077   0.9010
+ 53.000000   0.0052   0.9292   0.8194   0.8948
+ 54.000000   0.0056   0.9284   0.8341   0.8641
+ 55.000000   0.0061   0.9253   0.8387   0.8444
+ 56.000000   0.0065   0.9326   0.8285   0.8617
+ 57.000000   0.0067   0.9378   0.8442   0.8471
+ 58.000000   0.0068   0.9257   0.8500   0.8580
+ 59.000000   0.0067   0.9206   0.8270   0.8400
+ 60.000000   0.0067   0.9210   0.8119   0.8530
+ 61.000000   0.0066   0.9273   0.8096   0.8643
+ 62.000000   0.0064   0.9324   0.8314   0.8765
+ 63.000000   0.0063   0.9313   0.8491   0.8741
+ 64.000000   0.0063   0.9308   0.8513   0.8737
+ 65.000000   0.0063   0.9409   0.8410   0.8818
+ 66.000000   0.0064   0.9378   0.8467   0.8793
+ 67.000000   0.0066   0.9291   0.8298   0.8632
+ 68.000000   0.0067   0.9233   0.8062   0.8347
+ 69.000000   0.0068   0.9222   0.8111   0.8186
+ 70.000000   0.0070   0.9192   0.8178   0.8385
+ 71.000000   0.0072   0.9208   0.8434   0.8693
+ 72.000000   0.0073   0.9257   0.8427   0.8867
+ 73.000000   0.0073   0.9296   0.8719   0.9081
+ 74.000000   0.0071   0.9244   0.8819   0.8896
+ 75.000000   0.0068   0.9283   0.8555   0.8653
+ 76.000000   0.0064   0.9385   0.8445   0.8858
+ 77.000000   0.0060   0.9392   0.8542   0.8994
+ 78.000000   0.0057   0.9324   0.8636   0.8879
+ 79.000000   0.0055   0.9212   0.8731   0.8900
+ 80.000000   0.0053   0.9169   0.8774   0.8898
+ 81.000000   0.0052   0.9212   0.8710   0.8771
+ 82.000000   0.0050   0.9292   0.8585   0.8652
+ 83.000000   0.0050   0.9325   0.8662   0.8879
+ 84.000000   0.0049   0.9280   0.8859   0.8901
+ 85.000000   0.0048   0.9265   0.8603   0.8980
+ 86.000000   0.0047   0.9340   0.8382   0.8996
+ 87.000000   0.0045   0.9352   0.8509   0.8777
+ 88.000000   0.0042   0.9283   0.8407   0.8631
+ 89.000000   0.0038   0.9158   0.7945   0.8559
+ 90.000000   0.0035   0.9236   0.7874   0.8664
+ 91.000000   0.0032   0.9262   0.7772   0.8528
+ 92.000000   0.0030   0.9236   0.7990   0.8354
+ 93.000000   0.0027   0.9162   0.8121   0.8309
+ 94.000000   0.0026   0.9356   0.8147   0.8272
+ 95.000000   0.0024   0.9467   0.8024   0.8207
+ 96.000000   0.0024   0.9398   0.7969   0.8194
+ 97.000000   0.0025   0.9331   0.7954   0.8151
+ 98.000000   0.0025   0.9320   0.7931   0.8209
+ 99.000000   0.0025   0.9200   0.8148   0.8488
+ 100.000000   0.0026   0.9278   0.8590   0.8602

regtest/pines/rt-pines/config

@@ -0,0 +1,3 @@
+type=driver
+plumed_modules=pines
+arg="--plumed plumed.dat --mf_xtc rt_traj.xtc"