update workflow

.github/workflows/publish-pypi.yml

@@ -43,6 +43,11 @@ jobs:
       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:

setup.py

@@ -25,15 +25,15 @@
 
 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, 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 2.0+ release
-    install_requires=["ase>=3.23.0", "numpy>=1.23", "packaging>=20.0", "psutil>=5.0.0"],
+    install_requires=["ase>=3.22.0", "numpy>=1.23", "packaging>=20.0", "psutil>=5.0.0"],
     entry_points={
         # The ioformats are only compatible with ase>=3.23
         "ase.ioformats": [