Mirrored conda dependencies between release-build.yml and test-env.yml

timbernat · Sep 10, 2024 · c6a0b64 · c6a0b64
1 parent 3eea8d4
commit c6a0b64
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diff --git a/devtools/conda-envs/release-build.yml b/devtools/conda-envs/release-build.yml
@@ -8,6 +8,11 @@ dependencies:
     - pip
     - jupyterlab
 
+    # Testing
+    - pytest
+    - pytest-cov
+    - codecov
+
     # Numerical libraries
     - numpy
     - pandas

diff --git a/devtools/conda-envs/test-env.yml b/devtools/conda-envs/test-env.yml
@@ -6,12 +6,45 @@ dependencies:
     # Basic Python dependencies
   - python
   - pip
+  - jupyterlab
 
     # Testing
   - pytest
   - pytest-cov
   - codecov
 
-    # Pip-only installs
-  #- pip:
-  #  - codecov
+    # Numerical libraries
+    - numpy
+    - pandas
+    - dgl >=1.0
+    - networkx
+    - anytree
+
+    # MD engines
+    - openmm
+    - lammps
+    - mdtraj
+
+    # Molecule building
+    - mbuild
+    - rdkit
+    - openeye-toolkits # TODO: consider making this optional?
+
+    # Visualization
+    - pillow
+    - matplotlib
+    - ipywidgets ==8.0.4 # more recent versions don't work with Jupyter notebooks, for some reason
+    - py3Dmol
+    - nglview ==3.0.6
+
+    # OpenFF stack
+    - openff-toolkit ~=0.16
+    - openff-interchange >=0.3.28
+    - openff-nagl
+
+    # Chemical database queries
+    - cirpy
+    - pubchempy
+    - chemspipy
+    - pip:
+        - espaloma-charge ==0.0.8