diff --git a/ipi_tests/regression_tests/README b/ipi_tests/regression_tests/README index 4a072e877..94db4a9fb 100644 --- a/ipi_tests/regression_tests/README +++ b/ipi_tests/regression_tests/README @@ -62,6 +62,11 @@ To add a new regression test please provide: reference file: ref_simulation.out output to be genererated from i-pi: simulation.out + + - Folder names terminating with '.NOAUTO' (e.g. 'PLUMED.NOAUTO') are ignored + when run without specifying the folder name explicitly. This is useful when the + test requires an external program (e.g. PLUMED) that may not be available on + the testing platform Important: diff --git a/ipi_tests/regression_tests/test_run.py b/ipi_tests/regression_tests/test_run.py index aea4daac7..acc95bfdf 100644 --- a/ipi_tests/regression_tests/test_run.py +++ b/ipi_tests/regression_tests/test_run.py @@ -66,14 +66,14 @@ def test_regtest(regtest): try: path = str(regtests_folder / args.folder) - reg_tests = get_test_list(path) + reg_tests = get_test_list(path, skip_noauto=False) print("We will run only:") for i in reg_tests: print(i) print("") except: print("We will run all available regression tests") - reg_tests = get_test_list(regtests_folder) + reg_tests = get_test_list(regtests_folder, skip_noauto=True) print("We have found {} reg_tests".format(len(reg_tests))) for test_info in reg_tests: diff --git a/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/files_to_check.txt b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/files_to_check.txt new file mode 100644 index 000000000..783fd1cb7 --- /dev/null +++ b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/files_to_check.txt @@ -0,0 +1,6 @@ + filename format +---------------------------------------------------------- +ref_simulation.frc_c.xyz xyz +ref_simulation.pos_c.xyz xyz +ref_simulation.out numpy +ref_COLVAR numpy diff --git a/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/init.xyz b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/init.xyz new file mode 100644 index 000000000..f83ff8622 --- /dev/null +++ b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/init.xyz @@ -0,0 +1,5 @@ +3 +# + O 0.54044984 -0.97485007 -0.21657970 + H 0.18385954 -1.25804198 -1.07875142 + H 0.04233158 -0.19485993 0.09228101 diff --git a/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/input.xml b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/input.xml new file mode 100644 index 000000000..6fc1650cf --- /dev/null +++ b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/input.xml @@ -0,0 +1,41 @@ + + + [ step, potential{electronvolt}] + x_centroid + f_centroid + + 100 + +
localhost
+ + + ./init.xyz + plumed.dat + + + + init.xyz + [ 25.29166, 0, 0, 0, 25.29166, 0, 0, 0, 25.29166 ] + + + + + + 300.0 + + + + + + + 0.5 + + 5 + + + + + + [ plumed ] + + diff --git a/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/plumed.dat b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/plumed.dat new file mode 100644 index 000000000..dfb2f7e55 --- /dev/null +++ b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/plumed.dat @@ -0,0 +1,7 @@ +# default units are LENGTH=nm ENERGY=kJ/mol TIME=ps +dhh: DISTANCE ATOMS=2,3 +RESTRAINT ARG=dhh AT=0.25 KAPPA=1e5 LABEL=rest + +PRINT ARG=dhh,rest.* STRIDE=4 FILE=COLVAR +FLUSH STRIDE=1 + diff --git a/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_COLVAR b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_COLVAR new file mode 100644 index 000000000..2fce1768a --- /dev/null +++ b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_COLVAR @@ -0,0 +1,26 @@ +#! FIELDS time dhh rest.bias rest.force2 + 0.000097 0.184331 215.623573 43124714.631938 + 0.000194 0.220153 44.540998 8908199.552153 + 0.000290 0.228350 23.437102 4687420.313194 + 0.000387 0.208506 86.087415 17217483.027251 + 0.000484 0.186316 202.783446 40556689.120482 + 0.000581 0.195882 146.437129 29287425.761376 + 0.000677 0.214331 63.613732 12722746.423567 + 0.000774 0.219615 46.161372 9232274.453717 + 0.000871 0.209151 83.431772 16686354.439035 + 0.000968 0.193753 158.186674 31637334.717337 + 0.001064 0.189815 181.114349 36222869.853859 + 0.001161 0.201878 115.787834 23157566.814556 + 0.001258 0.213007 68.424614 13684922.701663 + 0.001355 0.213897 65.169567 13033913.399078 + 0.001451 0.206660 93.918793 18783758.690671 + 0.001548 0.194784 152.440133 30488026.631448 + 0.001645 0.199688 126.563246 25312649.262310 + 0.001742 0.205663 98.287587 19657517.347279 + 0.001838 0.206943 92.697079 18539415.792061 + 0.001935 0.203886 106.323087 21264617.450864 + 0.002032 0.200653 121.758531 24351706.255268 + 0.002129 0.197283 138.953307 27790661.446668 + 0.002225 0.200037 124.813581 24962716.130805 + 0.002322 0.205228 100.224485 20044897.099738 + 0.002419 0.202661 112.047234 22409446.836354 diff --git a/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_simulation.frc_c.xyz b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_simulation.frc_c.xyz new file mode 100644 index 000000000..0d3c58819 --- /dev/null +++ b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_simulation.frc_c.xyz @@ -0,0 +1,30 @@ +3 +# CELL(abcABC): 25.29166 25.29166 25.29166 90.00000 90.00000 90.00000 Step: 0 Bead: 0 f_centroid{atomic_unit} cell{atomic_unit} + O -7.34145e-03 4.55046e-03 -4.38801e-03 + H 1.78151e-03 1.10616e-02 1.67248e-02 + H 5.55994e-03 -1.56120e-02 -1.23368e-02 +3 +# CELL(abcABC): 25.29166 25.29166 25.29166 90.00000 90.00000 90.00000 Step: 20 Bead: 0 f_centroid{atomic_unit} cell{atomic_unit} + O 3.00660e-02 -6.51393e-02 -2.11490e-02 + H -1.36193e-02 5.76692e-02 5.16106e-02 + H -1.64467e-02 7.47005e-03 -3.04616e-02 +3 +# CELL(abcABC): 25.29166 25.29166 25.29166 90.00000 90.00000 90.00000 Step: 40 Bead: 0 f_centroid{atomic_unit} cell{atomic_unit} + O -8.54149e-03 6.99613e-03 -1.05965e-02 + H -8.06995e-03 5.15873e-02 7.46366e-02 + H 1.66114e-02 -5.85834e-02 -6.40401e-02 +3 +# CELL(abcABC): 25.29166 25.29166 25.29166 90.00000 90.00000 90.00000 Step: 60 Bead: 0 f_centroid{atomic_unit} cell{atomic_unit} + O 2.25533e-03 1.23581e-02 3.15938e-02 + H -1.72452e-02 5.30545e-02 6.25606e-02 + H 1.49899e-02 -6.54126e-02 -9.41544e-02 +3 +# CELL(abcABC): 25.29166 25.29166 25.29166 90.00000 90.00000 90.00000 Step: 80 Bead: 0 f_centroid{atomic_unit} cell{atomic_unit} + O 5.90243e-03 -1.75604e-03 1.37665e-03 + H -1.36026e-02 5.64416e-02 8.00102e-02 + H 7.70016e-03 -5.46855e-02 -8.13869e-02 +3 +# CELL(abcABC): 25.29166 25.29166 25.29166 90.00000 90.00000 90.00000 Step: 100 Bead: 0 f_centroid{atomic_unit} cell{atomic_unit} + O -3.77567e-03 -2.01726e-03 -2.78397e-03 + H -2.26877e-03 5.64479e-02 8.41792e-02 + H 6.04444e-03 -5.44307e-02 -8.13952e-02 diff --git a/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_simulation.out b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_simulation.out new file mode 100644 index 000000000..98db745c2 --- /dev/null +++ b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_simulation.out @@ -0,0 +1,103 @@ +# column 1 --> step : The current simulation time step. +# column 2 --> potential{electronvolt} : The physical system potential energy. + 0.00000000e+00 3.25615492e-02 + 1.00000000e+00 5.76949314e-02 + 2.00000000e+00 1.41165251e-01 + 3.00000000e+00 3.66274711e-01 + 4.00000000e+00 7.39957788e-01 + 5.00000000e+00 1.18657709e+00 + 6.00000000e+00 1.64059978e+00 + 7.00000000e+00 2.11730348e+00 + 8.00000000e+00 2.51283801e+00 + 9.00000000e+00 2.80217377e+00 + 1.00000000e+01 2.98085379e+00 + 1.10000000e+01 3.02318306e+00 + 1.20000000e+01 2.90767615e+00 + 1.30000000e+01 2.71609007e+00 + 1.40000000e+01 2.45544674e+00 + 1.50000000e+01 2.13952149e+00 + 1.60000000e+01 1.78209900e+00 + 1.70000000e+01 1.45127851e+00 + 1.80000000e+01 1.18472483e+00 + 1.90000000e+01 9.72369496e-01 + 2.00000000e+01 8.25580153e-01 + 2.10000000e+01 7.68242936e-01 + 2.20000000e+01 7.84240488e-01 + 2.30000000e+01 9.09298701e-01 + 2.40000000e+01 1.13361847e+00 + 2.50000000e+01 1.38850907e+00 + 2.60000000e+01 1.64658535e+00 + 2.70000000e+01 1.88173226e+00 + 2.80000000e+01 2.05674122e+00 + 2.90000000e+01 2.19192921e+00 + 3.00000000e+01 2.28081628e+00 + 3.10000000e+01 2.34212600e+00 + 3.20000000e+01 2.34394085e+00 + 3.30000000e+01 2.30719281e+00 + 3.40000000e+01 2.13131605e+00 + 3.50000000e+01 1.96317480e+00 + 3.60000000e+01 1.74668285e+00 + 3.70000000e+01 1.50102140e+00 + 3.80000000e+01 1.30438679e+00 + 3.90000000e+01 1.12391496e+00 + 4.00000000e+01 9.69291798e-01 + 4.10000000e+01 8.66893892e-01 + 4.20000000e+01 7.85790720e-01 + 4.30000000e+01 7.61510117e-01 + 4.40000000e+01 7.99245224e-01 + 4.50000000e+01 8.98409910e-01 + 4.60000000e+01 1.04454649e+00 + 4.70000000e+01 1.22633875e+00 + 4.80000000e+01 1.40156356e+00 + 4.90000000e+01 1.56699046e+00 + 5.00000000e+01 1.74743959e+00 + 5.10000000e+01 1.89622664e+00 + 5.20000000e+01 1.99519129e+00 + 5.30000000e+01 2.04454885e+00 + 5.40000000e+01 2.05902285e+00 + 5.50000000e+01 2.05184435e+00 + 5.60000000e+01 2.03091989e+00 + 5.70000000e+01 1.96961817e+00 + 5.80000000e+01 1.89824694e+00 + 5.90000000e+01 1.78203375e+00 + 6.00000000e+01 1.62576266e+00 + 6.10000000e+01 1.43878440e+00 + 6.20000000e+01 1.27078130e+00 + 6.30000000e+01 1.12019035e+00 + 6.40000000e+01 1.05533955e+00 + 6.50000000e+01 1.08185462e+00 + 6.60000000e+01 1.14155728e+00 + 6.70000000e+01 1.20894642e+00 + 6.80000000e+01 1.25352795e+00 + 6.90000000e+01 1.33414251e+00 + 7.00000000e+01 1.39149390e+00 + 7.10000000e+01 1.47005568e+00 + 7.20000000e+01 1.53239691e+00 + 7.30000000e+01 1.58728429e+00 + 7.40000000e+01 1.59932992e+00 + 7.50000000e+01 1.60508486e+00 + 7.60000000e+01 1.59916236e+00 + 7.70000000e+01 1.55469308e+00 + 7.80000000e+01 1.52514794e+00 + 7.90000000e+01 1.49101237e+00 + 8.00000000e+01 1.44091236e+00 + 8.10000000e+01 1.41637975e+00 + 8.20000000e+01 1.39748798e+00 + 8.30000000e+01 1.34828554e+00 + 8.40000000e+01 1.28372097e+00 + 8.50000000e+01 1.24049201e+00 + 8.60000000e+01 1.17313816e+00 + 8.70000000e+01 1.12352079e+00 + 8.80000000e+01 1.11917209e+00 + 8.90000000e+01 1.10723717e+00 + 9.00000000e+01 1.14348946e+00 + 9.10000000e+01 1.17896254e+00 + 9.20000000e+01 1.25654189e+00 + 9.30000000e+01 1.34171864e+00 + 9.40000000e+01 1.43036501e+00 + 9.50000000e+01 1.49167593e+00 + 9.60000000e+01 1.51978189e+00 + 9.70000000e+01 1.51103238e+00 + 9.80000000e+01 1.46516604e+00 + 9.90000000e+01 1.40203871e+00 + 1.00000000e+02 1.37586058e+00 diff --git a/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_simulation.pos_c.xyz b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_simulation.pos_c.xyz new file mode 100644 index 000000000..73f8cb4b9 --- /dev/null +++ b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_simulation.pos_c.xyz @@ -0,0 +1,30 @@ +3 +# CELL(abcABC): 25.29166 25.29166 25.29166 90.00000 90.00000 90.00000 Step: 0 Bead: 0 x_centroid{atomic_unit} cell{atomic_unit} + O 1.02130e+00 -1.84220e+00 -4.09276e-01 + H 3.47444e-01 -2.37735e+00 -2.03854e+00 + H 7.99951e-02 -3.68232e-01 1.74386e-01 +3 +# CELL(abcABC): 25.29166 25.29166 25.29166 90.00000 90.00000 90.00000 Step: 20 Bead: 0 x_centroid{atomic_unit} cell{atomic_unit} + O 9.69225e-01 -1.82197e+00 -4.19100e-01 + H 8.30712e-01 -2.73182e+00 -2.12743e+00 + H 4.23365e-01 -3.34913e-01 4.19203e-01 +3 +# CELL(abcABC): 25.29166 25.29166 25.29166 90.00000 90.00000 90.00000 Step: 40 Bead: 0 x_centroid{atomic_unit} cell{atomic_unit} + O 9.86598e-01 -1.84319e+00 -4.13643e-01 + H 7.48846e-01 -2.49957e+00 -2.31041e+00 + H 2.29459e-01 -2.30219e-01 5.15560e-01 +3 +# CELL(abcABC): 25.29166 25.29166 25.29166 90.00000 90.00000 90.00000 Step: 60 Bead: 0 x_centroid{atomic_unit} cell{atomic_unit} + O 9.76284e-01 -1.83587e+00 -4.39929e-01 + H 8.20561e-01 -2.52441e+00 -2.28179e+00 + H 3.21472e-01 -3.21702e-01 9.04183e-01 +3 +# CELL(abcABC): 25.29166 25.29166 25.29166 90.00000 90.00000 90.00000 Step: 80 Bead: 0 x_centroid{atomic_unit} cell{atomic_unit} + O 9.99042e-01 -1.80673e+00 -4.46798e-01 + H 6.00194e-01 -2.74082e+00 -2.21121e+00 + H 1.80588e-01 -5.67817e-01 9.42645e-01 +3 +# CELL(abcABC): 25.29166 25.29166 25.29166 90.00000 90.00000 90.00000 Step: 100 Bead: 0 x_centroid{atomic_unit} cell{atomic_unit} + O 1.01297e+00 -1.78473e+00 -4.65187e-01 + H 3.71459e-01 -2.89285e+00 -2.07779e+00 + H 1.88253e-01 -7.64974e-01 1.10112e+00 diff --git a/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/test_settings.dat b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/test_settings.dat new file mode 100644 index 000000000..be0a0f064 --- /dev/null +++ b/ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/test_settings.dat @@ -0,0 +1,4 @@ +driver_model pswater +address localhost +port 32342 +socket_mode unix diff --git a/ipi_tests/test_tools.py b/ipi_tests/test_tools.py index 0dc980276..b4f4dff35 100644 --- a/ipi_tests/test_tools.py +++ b/ipi_tests/test_tools.py @@ -44,12 +44,14 @@ ] -def get_test_list(parent): +def get_test_list(parent, skip_noauto=True): """This function recursively searches for test""" folders = [x[0] for x in os.walk(parent)] reg_tests = list() for ff in folders: + if skip_noauto and ff[-7:].lower() == ".noauto": + continue if os.path.isfile(Path(ff) / "input.xml"): reg_tests.append(ff)