Merge pull request #893 from OpenFreeEnergy/gaff-update

Fix OpenMMForceFields gaff tests version checks
OpenFreeEnergy · Jul 21, 2024 · 9de8fa6 · 9de8fa6
2 parents ecc8a50 + 72431cc
commit 9de8fa6
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Showing 3 changed files with 5 additions and 5 deletions.
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
@@ -41,7 +41,7 @@ jobs:
           - "3.11"
           - "3.12"
         openeye: ["no"]
-        ommff-version: ["0.13"]
+        ommff-version: [">0.13"]
         include:
           - os: "macos-12"
             python-version: "3.12"
@@ -57,11 +57,11 @@ jobs:
             python-version: "3.10"
             pydantic-version: ">1"
             openeye: "no"
-            ommff-version: "<0.13"
+            ommff-version: "0.13"
           - os: "macos-latest"
             python-version: "3.12"
             pydantic-version: ">1"
-            omff-version: "0.13"
+            omff-version: ">0.13"
             openeye: ["no"]
 
     env:

diff --git a/openfe/tests/protocols/test_openmm_equil_rfe_protocols.py b/openfe/tests/protocols/test_openmm_equil_rfe_protocols.py
@@ -257,7 +257,7 @@ def test_dry_run_gaff_vacuum(benzene_vacuum_system, toluene_vacuum_system,
 
     gaff_should_fail = version.parse(
         ommff_version
-    ) >= version.parse("0.13.0")
+    ) == version.parse("0.13.0")
 
     if gaff_should_fail:
         from openmmforcefields.generators.template_generators import (

diff --git a/openfe/tests/protocols/test_openmm_plain_md_protocols.py b/openfe/tests/protocols/test_openmm_plain_md_protocols.py
@@ -188,7 +188,7 @@ def test_dry_run_gaff_vacuum(benzene_vacuum_system, tmpdir):
 
     gaff_should_fail = version.parse(
         ommff_version
-    ) >= version.parse("0.13.0")
+    ) == version.parse("0.13.0")
 
     if gaff_should_fail:
         from openmmforcefields.generators.template_generators import (