fix CI (#491)

* Add setuptools version constraint to openmm.yaml

* Add libint dependency version 1.9.1

* Update openmm.yaml to remove setuptools version limit

Removed version constraint for setuptools in openmm.yaml

* Downgrade libint version in adcc.yaml

* Specify version for smirnoff99Frosst and setuptools

* Update libint version to 2.9.0 in adcc.yaml

* Update smirnoff99Frosst version constraint in YAML

* Add libint and setuptools dependencies to YAML

* Add setuptools dependency with version constraint

* Update QCElemental installation to next2026 branch

* Document changes for version 0.35.0

Add entry for version 0.35.0 with CI updates.

Author: loriab

.github/workflows/CI.yml

@@ -188,7 +188,7 @@ jobs:
       run: |
         conda install pydantic=2 -c conda-forge
         conda remove qcelemental --force
-        python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@next2025' --no-deps
+        python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@next2026' --no-deps
 
     - name: Environment Information
       run: |

devtools/conda-envs/adcc.yaml

@@ -6,6 +6,7 @@ channels:
 dependencies:
   - adcc>=0.15.7
   - psi4>=1.8.1
+  - libint=2.9.0=*_4
 
   # Core
   - python

devtools/conda-envs/openmm.yaml

@@ -7,7 +7,8 @@ dependencies:
   - openff-toolkit
   - openff-forcefields
   - openmmforcefields
-  - smirnoff99Frosst  # https://github.com/openforcefield/openff-toolkit/pull/2109
+  - smirnoff99Frosst=1.1.0,<1.1.0.1  # https://github.com/openforcefield/openff-toolkit/pull/2109
+  - setuptools <82.0
   - geometric
   - torsiondrive
   - numpy <2.3  # https://github.com/openmm/openmmforcefields/issues/382

devtools/conda-envs/opt-disp-cf.yaml

@@ -17,6 +17,7 @@ dependencies:
   - pymdi
   - qcmanybody
   - pyberny
+  - setuptools <82.0  # for berny
 
     # Core
   - python

devtools/conda-envs/opt-disp.yaml

@@ -5,6 +5,7 @@ channels:
   - psi4/label/dev  # for old dftd3 and mp2d
 dependencies:
   - psi4=1.9.1
+  - libint=2.9.0=*_4
   - blas=*=mkl  # not needed but an example of disuading solver from openblas and old psi
   #- intel-openmp!=2019.5
   - rdkit
@@ -18,6 +19,7 @@ dependencies:
   - geometric
   - optking
   - pymdi
+  - setuptools <82.0  # for berny
 
     # Core
   - python

docs/source/changelog.rst

@@ -28,6 +28,14 @@ Changelog
 .. - UNSOLVED (:issue:`397`) extras failed
 
 
+v0.35.0 / 2026-MM-DD (Unreleased)
+--------------------
+
+Misc.
++++++
+- (:pr:`491`) Maint - update CI lanes for setuptools dropping pkg_resources and psi4 not pinned to right libmints. @loriab
+
+
 v0.34.0 / 2026-01-16
 --------------------