Update dependencies

openforcefield · Feb 7, 2025 · d3b2e12 · d3b2e12
1 parent 9d8090f
commit d3b2e12
Show file tree

Hide file tree

Showing 3 changed files with 6 additions and 8 deletions.
diff --git a/devtools/conda-envs/basic.yaml b/devtools/conda-envs/basic.yaml
@@ -25,7 +25,7 @@ dependencies:
 
   - qcengine >=0.25
   - qcelemental >=0.25.1
-  - qcfractal >=0.56
+  - qcfractal =0.57
   - qcarchivetesting
   - qcportal
 
@@ -39,14 +39,13 @@ dependencies:
   # this should be changed to openff-toolkit-base
 
   - openff-toolkit
-  - openff-units >=0.2.1
+  - openff-units ~=0.2.1
   - pydantic >1.10.17,<3
   - pyyaml
   - torsiondrive
   - basis_set_exchange
   - typing-extensions
   - h5py>=3.6.0
-  - psycopg2        # for qcfractal to pip-install without issue
 
   # Optional
   - openmmforcefields

diff --git a/devtools/conda-envs/docs.yaml b/devtools/conda-envs/docs.yaml
@@ -27,10 +27,11 @@ dependencies:
     # Standard dependencies
 
   - openff-toolkit-base
+  - openff-units =0.2
   - rdkit
   - pydantic
   - pyyaml
-  - qcportal >=0.52
+  - qcportal =0.57
   - torsiondrive
   - basis_set_exchange
   - typing-extensions

diff --git a/devtools/conda-envs/psi4.yaml b/devtools/conda-envs/psi4.yaml
@@ -24,7 +24,7 @@ dependencies:
 
   - qcengine >=0.25
   - qcelemental >=0.25.1
-  - qcfractal >=0.56
+  - qcfractal =0.57
   - qcarchivetesting
   - qcportal
 
@@ -36,7 +36,7 @@ dependencies:
   ### Core dependencies.
 
   - openff-toolkit-base
-  - openff-units >=0.2.1
+  - openff-units ~=0.2.1
   - rdkit
   - pydantic >1.10.17,<3
   - pyyaml
@@ -50,6 +50,4 @@ dependencies:
   - openff-fragmenter-base >=0.2.0
   - openmm
 
-  - pint=0.21
-  - openff-units=0.2.1
   - postgresql