Merge pull request #16 from NREL/requires_refactor

try build without conda
NREL · Dec 3, 2021 · 0fd16c4 · 0fd16c4
2 parents 8324e88 + cc1fe5f
commit 0fd16c4
Show file tree

Hide file tree

Showing 42 changed files with 327 additions and 823 deletions.
diff --git a/.github/workflows/run_tests_and_deploy.yml b/.github/workflows/run_tests_and_deploy.yml
@@ -26,37 +26,27 @@ jobs:
         python-version: [ 3.7, 3.8, 3.9 ]
 
     steps:
-      - uses: actions/checkout@v1
-      - name: Additional info about the build
+      -
+        uses: actions/checkout@v1
+      -
+        name: Additional info about the build
         shell: bash
         run: |
           uname -a
           df -h
           ulimit -a
-
-      # More info on options: https://github.com/conda-incubator/setup-miniconda
-      - uses: conda-incubator/setup-miniconda@v2
+      -
+        name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v2
         with:
           python-version: ${{ matrix.python-version }}
-          channels: conda-forge
-          activate-environment: test
-          auto-update-conda: false
-          auto-activate-base: false
-          show-channel-urls: true
-          environment-file: etc/environment.yml
-
-      - name: Install package
-        # conda setup requires this special shell
-        shell: bash -l {0}
-        run: |
-          python -m pip install . --no-deps
-          conda list
-
-      - name: Run tests
-        shell: bash -l {0}
+      -
+        name: Install package
+        run: python -m pip install .[rdkit,tf,pymatgen,test]
+      -
+        name: Run tests
         run: pytest tests/
 
-
   release:
     needs: test
     if: startsWith(github.ref, 'refs/tags')

diff --git a/.gitignore b/.gitignore
@@ -65,6 +65,7 @@ instance/
 
 # Sphinx documentation
 docs/_build/
+docs/_autosummary/
 
 # PyBuilder
 target/

diff --git a/docs/_autosummary/nfp.layers.rst b/docs/_autosummary/nfp.layers.rst
diff --git a/docs/_autosummary/nfp.models.losses.masked_log_cosh.rst b/docs/_autosummary/nfp.models.losses.masked_log_cosh.rst
diff --git a/docs/_autosummary/nfp.models.losses.masked_mean_absolute_error.rst b/docs/_autosummary/nfp.models.losses.masked_mean_absolute_error.rst
diff --git a/docs/_autosummary/nfp.models.losses.masked_mean_squared_error.rst b/docs/_autosummary/nfp.models.losses.masked_mean_squared_error.rst
diff --git a/docs/_autosummary/nfp.models.losses.rst b/docs/_autosummary/nfp.models.losses.rst
diff --git a/docs/_autosummary/nfp.models.rst b/docs/_autosummary/nfp.models.rst
diff --git a/docs/_autosummary/nfp.preprocessing.crystal_preprocessor.PymatgenPreprocessor.rst b/docs/_autosummary/nfp.preprocessing.crystal_preprocessor.PymatgenPreprocessor.rst
diff --git a/docs/_autosummary/nfp.preprocessing.crystal_preprocessor.rst b/docs/_autosummary/nfp.preprocessing.crystal_preprocessor.rst
diff --git a/docs/_autosummary/nfp.preprocessing.features.atom_features_v1.rst b/docs/_autosummary/nfp.preprocessing.features.atom_features_v1.rst
diff --git a/docs/_autosummary/nfp.preprocessing.features.atom_features_v2.rst b/docs/_autosummary/nfp.preprocessing.features.atom_features_v2.rst
diff --git a/docs/_autosummary/nfp.preprocessing.features.bond_features_v1.rst b/docs/_autosummary/nfp.preprocessing.features.bond_features_v1.rst
diff --git a/docs/_autosummary/nfp.preprocessing.features.bond_features_v2.rst b/docs/_autosummary/nfp.preprocessing.features.bond_features_v2.rst
diff --git a/docs/_autosummary/nfp.preprocessing.features.bond_features_v3.rst b/docs/_autosummary/nfp.preprocessing.features.bond_features_v3.rst
diff --git a/docs/_autosummary/nfp.preprocessing.features.get_ring_size.rst b/docs/_autosummary/nfp.preprocessing.features.get_ring_size.rst
diff --git a/docs/_autosummary/nfp.preprocessing.features.rst b/docs/_autosummary/nfp.preprocessing.features.rst
diff --git a/docs/_autosummary/nfp.preprocessing.mol_preprocessor.BondIndexPreprocessor.rst b/docs/_autosummary/nfp.preprocessing.mol_preprocessor.BondIndexPreprocessor.rst