updated test_env to include bespokefit and other requirements

shirtsgroup · Sep 17, 2024 · 9dd7323 · 9dd7323
1 parent c925c72
commit 9dd7323
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diff --git a/environment.yml b/environment.yml
@@ -1,6 +1,8 @@
-name: ts_env
+name: terphenyl
 channels:
   - conda-forge
+  - omnia
+  - openeye
 dependencies:
   - python=3.11
   - ca-certificates

diff --git a/terphenyl_simulations/data/topology_manager/top_manager.pkl b/terphenyl_simulations/data/topology_manager/top_manager.pkl
diff --git a/test_env.yml b/test_env.yml
@@ -28,4 +28,12 @@ dependencies:
   - openssl
   - openbabel
   - gromacs
+  - openmm
+  - openff-units
+  - cachetools
+  - xmltodict
+  - openff-toolkit
+  - openff-bespokefit
+  - openff-interchange
+  - qcportal[version='<0.50']
 prefix: /home/lenny/miniforge3/envs/terphenyl