Fix moldesign_complete env; remove a bit of test redundancy

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:

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
 

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')

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)