added optional dependency: pymatgen (fixed version for now)

wolearyc · Sep 30, 2024 · 082c251 · 082c251
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commit 082c251
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diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml
@@ -29,6 +29,7 @@ jobs:
         pip install uv
         uv pip install ${{ matrix.uv-arg }} --system -r deps/dev_requirements.txt
         uv pip install ${{ matrix.uv-arg }} --system -r deps/requirements.txt
+        uv pip install ${{ matrix.uv-arg }} --system -r deps/pymatgen_requirements.txt
         uv pip install ${{ matrix.uv-arg }} --system -r deps/torch_geometric_requirements.txt
         uv pip install ${{ matrix.uv-arg }} --system -r deps/torch_requirements.txt
         uv pip install ${{ matrix.uv-arg }} --system --no-index -r deps/torch_extra_requirements.txt

diff --git a/.readthedocs.yaml b/.readthedocs.yaml
@@ -9,6 +9,7 @@ python:
   install:
     - requirements: docs/requirements.txt
     - requirements: deps/requirements.txt
+    - requirements: deps/pymatgen_requirements.txt
     - requirements: deps/torch_requirements.txt
     - requirements: deps/torch_geometric_requirements.txt
     - requirements: deps/torch_extra_requirements.txt

diff --git a/deps/pymatgen_requirements.txt b/deps/pymatgen_requirements.txt
@@ -0,0 +1 @@
+pymatgen == 2024.9.17.1 # temporarily fixed for development
diff --git a/pyproject.toml b/pyproject.toml
@@ -45,6 +45,9 @@ torch = [
     "scikit-learn >= 1.4.0;python_version=='3.12' and sys_platform=='win32'", # min working
     "torch_geometric >= 2.3.0", # min working
 ]
+pymatgen = [
+    "pymatgen == 2024.9.17.1",
+]
 
 [project.urls]
 Documentation = "https://ramannoodle.readthedocs.io/en/latest/"