diff --git a/DockerMakefiles/Moldesign.yml b/DockerMakefiles/Moldesign.yml index 8851996..2d40dbc 100644 --- a/DockerMakefiles/Moldesign.yml +++ b/DockerMakefiles/Moldesign.yml @@ -59,12 +59,12 @@ moldesign_complete_requirements: moldesign_complete: requires: - python_deploy - - moldesign_installed + - moldesign_complete_requirements moldesign_complete_py2: requires: - python_deploy_py2 - - moldesign_installed + - moldesign_complete_requirements moldesign_notebook: diff --git a/moldesign/_tests/test_qm_xfaces.py b/moldesign/_tests/test_qm_xfaces.py index f01a53d..d3f224a 100644 --- a/moldesign/_tests/test_qm_xfaces.py +++ b/moldesign/_tests/test_qm_xfaces.py @@ -35,10 +35,9 @@ def h2_with_model(request, h2): return h2 -def test_minimization_trajectory(h2_with_model): - mol = h2_with_model - if mol.energy_model.params.theory == 'mp2': - pytest.skip('Not testing mp2 minimizations at this time') +def test_minimization_trajectory(h2): + mol = h2 + h2.set_energy_model(mdt.models.PySCFPotential, basis='sto-3g', theory='rks') assert 'potential_energy' not in mol.properties diff --git a/moldesign/_tests/test_trajectory.py b/moldesign/_tests/test_trajectory.py index b8d7e9e..b73d079 100644 --- a/moldesign/_tests/test_trajectory.py +++ b/moldesign/_tests/test_trajectory.py @@ -126,7 +126,7 @@ def test_add_traj(precanned_trajectory): assert newtraj.num_frames == 2 * precanned_trajectory.num_frames -@pytest.fixture +@pytest.fixture(scope='module') def h2_wfn_traj(h2): mol = h2.copy() mol.set_energy_model(mdt.models.RHF, basis='sto-3g') diff --git a/moldesign/_tests/test_wfn.py b/moldesign/_tests/test_wfn.py index 7be6d8e..6f4a410 100644 --- a/moldesign/_tests/test_wfn.py +++ b/moldesign/_tests/test_wfn.py @@ -14,13 +14,12 @@ TESTSYSTEMS = ['h2_rhf_augccpvdz', 'h2_rhf_sto3g', 'acetylene_dft_631g'] -@pytest.mark.parametrize('molkey', TESTSYSTEMS) -def test_pyscf_orbital_grid_works(molkey, request): +def test_pyscf_orbital_grid_works(h2_rhf_augccpvdz): """ Tests the basic input/output of the pyscf basis_values function Doesn't actually test the values directly - just that the answers are mathematically consistent """ - mol = request.getfixturevalue(molkey) + mol = h2_rhf_augccpvdz wfn = mol.wfn nbasis = len(wfn.aobasis)