add test for when volume but no template is provided

polyply/tests/test_generate_templates.py

@@ -153,14 +153,22 @@ def test_extract_block():
  len(ff.blocks["GLY"].interactions[inter_type]) == len(new_block.interactions[inter_type])
 
  @staticmethod
- def test_run_molecule():
+ @pytest.mark.parametrize('volumes', (
+ None,
+ {"PMMA": 0.55},
+ ))
+ def test_run_molecule(volumes):
  top = polyply.src.topology.Topology.from_gmx_topfile(TEST_DATA / "topology_test" / "system.top", "test")
  top.gen_pairs()
+ if volumes:
+ top.volumes = volumes
  top.convert_nonbond_to_sig_eps()
  GenerateTemplates(topology=top, skip_filter=False, max_opt=10).run_molecule(top.molecules[0])
  graph = top.molecules[0].nodes[0]['graph']
  graph_hash = nx.algorithms.graph_hashing.weisfeiler_lehman_graph_hash(graph, node_attr='atomname')
  assert graph_hash in top.volumes
+ if volumes:
+ assert top.volumes[graph_hash] == volumes['PMMA']
  assert graph_hash in top.molecules[0].templates
 
  @staticmethod