group install syntax in wfs

Author: esoteric-ephemera

.github/workflows/deploy.yml

@@ -28,7 +28,7 @@ jobs:
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
-          pip install .[strict,docs]
+          pip install .[strict] --group docs
 
       - name: Build
         run: sphinx-build docs docs_build

.github/workflows/docs.yml

@@ -34,7 +34,7 @@ jobs:
         run: |
           python -m pip install --upgrade pip
           pip install "setuptools==77.0.3"
-          pip install .[strict,docs]
+          pip install .[strict] --group docs
 
       - name: Copy tutorials
         run: |

.github/workflows/testing.yml

@@ -67,7 +67,7 @@ jobs:
           python -m pip install --upgrade pip
           mkdir -p ~/.abinit/pseudos
           cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos
-          uv pip install .[strict,strict-forcefields,tests,abinit,approxneb,aims]
+          uv pip install .[strict,strict-forcefields,abinit,approxneb,aims] --group tests
           uv pip install torch-runstats torch_dftd
           uv pip install --no-deps nequip==0.5.6
 
@@ -139,7 +139,7 @@ jobs:
         run: |
           micromamba activate a2
           python -m pip install --upgrade pip
-          uv pip install .[strict-openff,tests]
+          uv pip install .[strict-openff] --group tests
 
       - name: Install pymatgen from master if triggered by pymatgen repo dispatch
         if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger'
@@ -201,7 +201,7 @@ jobs:
         run: |
           micromamba activate a2
           python -m pip install --upgrade pip
-          uv pip install .[strict,tests,aims]
+          uv pip install .[strict,aims] --group tests
           uv pip install tblite>=0.4.0
 
       - name: Install pymatgen from master if triggered by pymatgen repo dispatch
@@ -271,7 +271,7 @@ jobs:
           python -m pip install --upgrade pip
           mkdir -p ~/.abinit/pseudos
           cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos
-          uv pip install .[strict,strict-forcefields,tests,abinit,aims]
+          uv pip install .[strict,strict-forcefields,abinit,aims] --group tests
           uv pip install torch-runstats
           uv pip install --no-deps nequip==0.5.6
 
@@ -319,7 +319,7 @@ jobs:
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
-          pip install .[strict,strict-forcefields,docs]
+          pip install .[strict,strict-forcefields] --group docs
 
       - name: Build
         run: sphinx-build docs docs_build

pyproject.toml

@@ -95,10 +95,19 @@ strict-forcefields = [
     "tensorflow-cpu==2.16.2",
 ]
 strict = [
-    "atomate2[strict-forcefields, docs, cclib, phonons, lobster, openmm, mp, defects, ase, ase-ext]",
+    "atomate2[strict-forcefields, cclib, phonons, lobster, openmm, mp, defects, ase, ase-ext]",
     "numpy<2.0",
 ]
 
+[project.scripts]
+atm = "atomate2.cli:cli"
+
+[project.urls]
+homepage = "https://materialsproject.github.io/atomate2/"
+repository = "https://github.com/materialsproject/atomate2"
+documentation = "https://materialsproject.github.io/atomate2/"
+changelog = "https://github.com/materialsproject/atomate2/blob/main/CHANGELOG.md"
+
 [dependency-groups]
 dev = ["pre-commit>=4.5.1"]
 tests = [
@@ -124,15 +133,6 @@ docs = [
     "jupyterlab==4.5.0",
 ]
 
-[project.scripts]
-atm = "atomate2.cli:cli"
-
-[project.urls]
-homepage = "https://materialsproject.github.io/atomate2/"
-repository = "https://github.com/materialsproject/atomate2"
-documentation = "https://materialsproject.github.io/atomate2/"
-changelog = "https://github.com/materialsproject/atomate2/blob/main/CHANGELOG.md"
-
 [tool.setuptools.package-data]
 atomate2 = ["py.typed"]
 "atomate2.vasp.sets" = ["*.yaml"]