Add Recharge dependencies

openforcefield · Jan 4, 2024 · 0bfd919 · 0bfd919
1 parent 978299d
commit 0bfd919
Showing 1 changed file with 9 additions and 4 deletions.
diff --git a/devtools/conda-envs/full.yaml b/devtools/conda-envs/full.yaml
@@ -19,12 +19,17 @@ dependencies:
   - toml
   - bson
   - msgpack-python
-  - qcelemental
-  - qcportal <0.50
-  - qcengine
   - openeye-toolkits
-  - gromacs =2023.3=nompi_*_101
+  - gromacs =2023.3=nompi_*_103
   - intermol
+
+    # Recharge
+  - qcelemental
+  - qcportal <0.50
+  - qcengine >=0.25
+  - xtb-python
+  - geometric =1
+
   - pip:
     - git+https://github.com/openforcefield/openff-toolkit.git@main
     - git+https://github.com/openforcefield/openff-utilities.git@main