Force the old LomapAtomMapper kwarg defaults on extra test (#862)

* Force the old LomapAtomMapper kwarg defaults on extra test * Update environment a bit
OpenFreeEnergy · May 31, 2024 · 48dcbb2 · 48dcbb2
1 parent 1982d62
commit 48dcbb2
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Showing 2 changed files with 6 additions and 2 deletions.
diff --git a/environment.yml b/environment.yml
@@ -18,7 +18,7 @@ dependencies:
   - pydantic >1
   - pyyaml
   - coverage
-  - cinnabar ==0.3.0
+  - cinnabar ~=0.4.0
   - openff-toolkit>=0.13.0
   - openff-nagl-base >=0.3.3
   - openff-units==0.2.0
@@ -27,6 +27,7 @@ dependencies:
   - openfe-analysis>=0.2.0
   - click
   - typing-extensions
+  - openmm !=8.1.0
   - openmmtools
   - openmmforcefields
   - perses

diff --git a/openfe/tests/setup/atom_mapping/test_lomap_scorers.py b/openfe/tests/setup/atom_mapping/test_lomap_scorers.py
@@ -189,7 +189,10 @@ def test_heterocycle_score(base, other, name, hit):
     m1 = openfe.SmallMoleculeComponent.from_rdkit(r1)
     m2 = openfe.SmallMoleculeComponent.from_rdkit(r2)
 
-    mapper = openfe.setup.atom_mapping.LomapAtomMapper(threed=False)
+    mapper = openfe.setup.atom_mapping.LomapAtomMapper(
+        time=20, threed=False, max3d=1000.0,
+        element_change=True, seed='', shift=True,
+    )
     mapping = next(mapper.suggest_mappings(m1, m2))
     score = lomap_scorers.heterocycles_score(mapping)