Updated CI to use smaller "test" reqs YML

Author: timbernat

.github/workflows/CI.yaml

@@ -42,8 +42,7 @@ jobs:
       - uses: mamba-org/setup-micromamba@v1
         with:
           generate-run-shell: false # recommended fix to weird ENOENT error (https://github.com/mamba-org/setup-micromamba/issues/130)
-          # environment-file: devtools/conda-envs/test-env.yml    # TOSELF: omitted for now to avoid updating deps in multiple places;...
-          environment-file: devtools/conda-envs/release-build.yml # ...tree-shake later to obtain minimal unit test env reqs
+          environment-file: devtools/conda-envs/test-env.yml
           environment-name: test
           condarc: |
             channels:

devtools/conda-envs/test-env.yml

@@ -1,12 +1,48 @@
-name: test
+name: test-env
 channels:
-  - conda-forge
+    - conda-forge
+    - openeye
 dependencies:
-  # Basic Python dependencies
-  - python
-  - pip
-
-  # Unit testing
-  - pytest
-  - pytest-cov
-  - codecov
+    # Basic Python dependencies
+    - python=3.11.0
+    - pip
+
+    # Unit testing
+    - pytest
+    - pytest-cov
+
+    # Numerical libraries
+    - numpy
+    - pandas
+    - networkx
+    - anytree
+
+    # Molecule building
+    - rdkit
+    - mbuild
+    - openbabel
+    - packmol<=20.15.1 # DEVNOTE: have no idea why, but versions tested later than this release (at least 20.16.1 and 21.0.4) introduce PDB CONECT errors where there were previously none
+    - openeye-toolkits # TODO: consider making this optional?
+
+    # MD engines
+    - openmm
+    # - lammps # NOTE: this grinds the conda/libmamba env solver to a halt, so we install it via pip instead
+    - mdtraj
+    - pint # for units in case OpenFF is not installed
+
+    # OpenFF stack
+    - openff-toolkit>=0.16
+    - openff-interchange>=0.4
+    - openff-nagl>=0.5
+    - openff-nagl-models>=0.3
+
+    # Espaloma
+    - espaloma_charge>=0.0.8
+
+    # Chemical database queries
+    - cirpy
+    - pubchempy
+
+    # pip installs
+    - pip:
+        - lammps>=2024 # NOTE: see above - conda version of lammps exists, but makes env solve prohibitively slow