setuptools and L2 matching fixes (#494)

* setuptools and L2 matching fixes

* more fixes

Author: loriab

devtools/conda-envs/mrchem.yaml

@@ -15,6 +15,7 @@ dependencies:
   - qcelemental>=0.24
   - pydantic=2
   - pydantic-settings
+  - setuptools <82.0  # for berny
 
     # Testing
   - pytest

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
@@ -19,6 +20,7 @@ dependencies:
   - geometric=1.0
   - optking
   - pymdi
+  - setuptools <82.0  # for berny
 
     # Core
   - python