Description: Skip tests which fail due to a compatibility issue with OpenMM 7.7.0. Bug: https://github.com/ParmEd/ParmEd/issues/1242 Author: Andrius Merkys Forwarded: not-needed --- a/test/test_format_conversions.py +++ b/test/test_format_conversions.py @@ -217,6 +217,7 @@ self.assertTrue(parm.has_NBFIX()) parm.createSystem() + @unittest.skip("See https://github.com/ParmEd/ParmEd/issues/1242") @unittest.skipUnless(HAS_OPENMM, "Cannot test without OpenMM") def test_energy_simple(self): """ Check equal energies for Gromacs -> Amber conversion of Amber FF """ @@ -237,6 +238,7 @@ self.check_energies(top, cong, parm, cona) + @unittest.skip("See https://github.com/ParmEd/ParmEd/issues/1242") @unittest.skipUnless(HAS_OPENMM, "Cannot test without OpenMM") def test_rb_torsion_conversion(self): """ Check equal energies for Gromacs -> Amber conversion of Amber FF """ @@ -263,6 +265,7 @@ self.check_energies(top, cong, parm, cona) + @unittest.skip("See https://github.com/ParmEd/ParmEd/issues/1242") @unittest.skipUnless(HAS_OPENMM, "Cannot test without OpenMM") def test_rb_torsion_conversion2(self): """ Check equal energies for Gromacs -> Amber conversion of Amber FF """ @@ -285,6 +288,7 @@ self.check_energies(top, cong, parm, cona) + @unittest.skip("See https://github.com/ParmEd/ParmEd/issues/1242") @unittest.skipUnless(HAS_OPENMM, "Cannot test without OpenMM") def test_rb_torsion_conversion3(self): """ Check equal energies for Gromacs -> Amber conversion of Amber FF """ @@ -307,6 +311,7 @@ self.check_energies(top, cong, parm, cona) + @unittest.skip("See https://github.com/ParmEd/ParmEd/issues/1242") @unittest.skipUnless(HAS_OPENMM, "Cannot test without OpenMM") def test_unconvertable_rb_torsion(self): """ Check equal energies for Gromacs -> Amber conversion of Amber FF """ --- a/test/test_openmm_amber_forces.py +++ b/test/test_openmm_amber_forces.py @@ -33,6 +33,7 @@ @unittest.skipUnless(has_openmm, "Cannot test without OpenMM") class TestAmberParm(TestCaseRelative, QuantityTestCase): + @unittest.skip("See https://github.com/ParmEd/ParmEd/issues/1242") def test_gas_energy_conf_1(self): """ Compare Amber and OpenMM gas phase energies and forces (topology 1) """ parm = AmberParm( @@ -73,6 +74,7 @@ for x1, x2 in zip(p, s): self.assertAlmostEqual(x1, x2, places=3) + @unittest.skip("See https://github.com/ParmEd/ParmEd/issues/1242") def test_gas_energy_conf_2(self): """ Compare Amber and OpenMM gas phase energies and forces (topology 2) """ parm = AmberParm( @@ -154,6 +156,7 @@ self.assertAlmostEqual(x1, x2, places=3) + @unittest.skip("See https://github.com/ParmEd/ParmEd/issues/1242") def test_gas_energy_conf_4(self): """ Compare Amber and OpenMM gas phase energies and forces (topology 4) """ parm = AmberParm(get_fn('ethanol_T0.prmtop'), get_fn('ethanol_T0.rst7')) --- a/test/test_openmm_gromacs.py +++ b/test/test_openmm_gromacs.py @@ -97,6 +97,7 @@ max_diff = get_max_diff(gmxfrc, ommfrc) self.assertLess(max_diff, 0.05) + @unittest.skip("See https://github.com/ParmEd/ParmEd/issues/1242") def test_small_peptide(self): """ Test alanine dipeptide Gromacs system nrg and frc (no PBC) """ # Load the top and gro files @@ -123,6 +124,7 @@ max_diff = get_max_diff(gmxfrc, ommfrc) self.assertLess(max_diff, 0.05) + @unittest.skip("See https://github.com/ParmEd/ParmEd/issues/1242") def test_small_double_peptide(self): """ Test interacting peptides Gromacs system nrg and frc (no PBC) """ # Load the top and gro files @@ -208,6 +210,7 @@ max_diff = get_max_diff(gmxfrc, ommfrc) self.assertLess(max_diff, 5) + @unittest.skip("See https://github.com/ParmEd/ParmEd/issues/1242") def test_pme_switch(self): """ Tests the DHFR Gromacs system nrg and force (PME w/ switch) """ # Load the top and gro files --- a/test/test_openmm_reporters.py +++ b/test/test_openmm_reporters.py @@ -246,6 +246,7 @@ rep.report(sim, frame=10) rep.finalize() + @unittest.skip("See https://github.com/ParmEd/ParmEd/issues/1242") @unittest.skipUnless(HAS_GROMACS, 'Cannot test without GROMACS') def test_reporters_pbc(self): """ Test NetCDF and ASCII restart and trajectory reporters (w/ PBC) """