Merge branch 'psi4-1.8' into add-pre-commit

openforcefield · Jul 13, 2023 · 3a5c4c9 · 3a5c4c9
2 parents 1f080ed + 4d10c56
commit 3a5c4c9
Showing 1 changed file with 3 additions and 12 deletions.
diff --git a/devtools/conda-envs/psi4.yaml b/devtools/conda-envs/psi4.yaml
@@ -1,10 +1,9 @@
 name: qcsubmit-test-psi4
 
 channels:
-  - psi4
   - conda-forge
+  - conda-forge/label/libint_dev  # needed for psi4/libint2
   - openeye
-  - defaults
 
 dependencies:
 
@@ -25,26 +24,18 @@ dependencies:
 
   - openeye-toolkits
 
-  # Psi4 dependencies
-  - psi4 =1.5
-  - libint2=*=hc9558a2_9
-  - intel-openmp!=2019.5
-  - gau2grid >=2.0
+  - psi4 =1.8
 
   ### Core dependencies.
 
   - openff-toolkit-base >= 0.11.3
-  # argcomplete (brought in via BSE) pulls down totally incorrect builds of `importlib_metadata`,
-  - importlib_metadata >=4
-  - importlib-metadata >=4
   - rdkit
-  - pydantic
+  - pydantic =1
   - pyyaml
   - qcportal>=0.15.7
   - torsiondrive
   - basis_set_exchange
   - typing-extensions
-  - cachetools
   - h5py>=3.6.0
 
   # Optional