install openff-interchange from source + re-enable test

OpenFreeEnergy · Sep 30, 2024 · f7ccedf · f7ccedf
1 parent b546e01
commit f7ccedf
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diff --git a/environment.yml b/environment.yml
@@ -9,3 +9,5 @@ dependencies:
   - pytest
   - pytest-xdist
   - pytest-cov
+  - pip:
+    - git+https://github.com/openforcefield/openff-interchange.git
diff --git a/openfe_gromacs/tests/protocols/test_create_systems.py b/openfe_gromacs/tests/protocols/test_create_systems.py
@@ -52,7 +52,7 @@ def test_interchange_gromacs(alanine_dipeptide_component, tmpdir):
     ]
     with open(f"{tmpdir}/test.gro") as f:
         gromacs_res_numbers = [int(line[:5].strip()) for line in f.readlines()[2:-1]]
-    #    assert interchange_res_numbers == gromacs_res_numbers
+        assert interchange_res_numbers == gromacs_res_numbers
 
     # check a few atom names to ensure these are not empty sets
     for atom_name in ("HA", "CH3", "CA", "CB"):