pin <4 for pymbar on GPU

choderalab · Sep 12, 2023 · 5b452b4 · 5b452b4
1 parent 7907ed8
commit 5b452b4
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Showing 2 changed files with 2 additions and 1 deletion.
diff --git a/.github/workflows/self-hosted-gpu-test.yml b/.github/workflows/self-hosted-gpu-test.yml
@@ -69,6 +69,7 @@ jobs:
             python==3.9
             openmm>=8.0
             cudatoolkit==11.7
+            pymbar<4
       
       - name: Additional info about the build
         run: |

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -34,7 +34,7 @@ dependencies:
   - pdbfixer
   - pip
   - progressbar2
-  - pymbar >=4
+  - pymbar
   - pytest
   - pytest-attrib
   - pytest-cov