Merge pull request #70 from alchem0x2A/master

Add workflow to publish pypi

.github/workflows/publish-pypi.yml

@@ -0,0 +1,52 @@
+name: Publish PyPI package
+
+on:
+  # The workflow runs on each push / PR but only allow upload
+  # PyPI when tagged
+  release:
+    types:
+      - created
+  workflow_dispatch:
+
+jobs:
+  publish-pypi:
+    name: upload release to PyPI
+    runs-on: ubuntu-latest
+    # Specifying a GitHub environment is optional, but strongly encouraged
+    environment: pypi
+    permissions:
+      # IMPORTANT: this permission is mandatory for trusted publishing
+      id-token: write
+
+    steps:
+    - uses: actions/checkout@v3
+    - uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.10"
+        mamba-version: "*"
+        channels: conda-forge,defaults
+        channel-priority: true
+        activate-environment: sparc-api-test
+    - name: Install dependencies
+      run: |
+        pip install -U build
+    - name: Download data
+      run: |
+        # Download the external psp data
+        python -m sparc.download_data
+        # Check if psp8 exists
+        ls sparc/psp/*.psp8
+    - name: Build wheel
+      run: |
+        # Wheels are inside dist/ folder
+        python -m build
+        # Check the contents, if psp exists
+        TMP_DIR=$(mktemp -d)
+        unzip dist/sparc_x_api-*.whl -d ${TMP_DIR}
+        find $TMP_DIR/sparc/psp -name "*.psp8"
+
+    - name: Publish package distributions to PyPI
+      uses: pypa/gh-action-pypi-publish@release/v1
+      with:
+        packages-dir: dist/
+      if: github.event.release.draft == false

doc/conf.py

@@ -33,6 +33,13 @@
 
 html_theme = "sphinx_rtd_theme"
 html_static_path = ["_static"]
+html_context = {
+    "display_github": True,  # Integrate GitHub
+    "github_user": "sparc-x",  # Username
+    "github_repo": "SPARC-X-API",  # Repo name
+    "github_version": "master",  # Version
+    "conf_py_path": "/doc/",  # Path in the checkout to the docs root
+}
 
 myst_enable_extensions = [
     "html_admonition",

setup.py

@@ -25,20 +25,16 @@
 
 setup(
     name="sparc-x-api",
-    version="1.0.4",
+    version="1.0.5",
     python_requires=">=3.8",
     description="Python API for the SPARC DFT Code",
-    author="Tian Tian, Ben Comer",
-    author_email="[email protected], [email protected]",
+    author="Tian Tian, Lucas R Timmerman, Ben Comer",
+    author_email="[email protected], [email protected], [email protected]",
     url="https://github.com/SPARC-X/SPARC-X-API",
     packages=find_packages(),
-    # ASE 3.22 dependency will be deprecated in 1.1.0+ release
+    # ASE 3.22 dependency will be deprecated in 2.0+ release
     install_requires=["ase>=3.22.0", "numpy>=1.23", "packaging>=20.0", "psutil>=5.0.0"],
     entry_points={
-        # TODO: deprecate
-        "ase.io": [
-            "sparc = sparc.io",
-        ],
         # The ioformats are only compatible with ase>=3.23
         "ase.ioformats": [
             "sparc = sparc.io:format_sparc",
@@ -53,6 +49,6 @@
         "test": test_requires,
         "doc": test_requires + doc_requires,
     },
-    package_data={"sparc": ["psp/*", "sparc_json_api/*.json"]},
+    package_data={"sparc": ["psp/*.psp8", "sparc_json_api/*.json"]},
     include_package_data=True,
 )