documentation + ci/cd

.github/workflows/ci-cd.yml

@@ -27,14 +27,14 @@ jobs:
         with:
           tag_name: ${{ github.ref }}
           release_name: Release ${{ github.ref }}
-          draft: true
-          prerelease: true
+          draft: false
+          prerelease: false
   build:
     name: Build ${{ matrix.os }}
     needs: create_release
     runs-on: ${{ matrix.os }}
     strategy:
-      fail-fast: false
+      fail-fast: true
       matrix:
         os: [ubuntu-20.04, macOS-10.15]
     if: contains(github.ref, 'v')
@@ -67,11 +67,10 @@ jobs:
       #   run: |
       #     pip install pdoc3
       - name: Deploy to PyPI
-        if: ${{ contains(github.ref, 'p') && matrix.os == 'ubuntu-20.04' }}
+        if: contains(github.ref, 'p')
         env:
           TWINE_USERNAME: ${{ secrets.PYPI_USERNAME }}
           TWINE_PASSWORD: ${{ secrets.PYPI_PASSWORD }}
         run: |
-          set -eux ; ls -la ./wheelhouse/
-        # python -m pip install twine
-        # twine upload -u __token__ -p $TWINE_PASSWORD ./wheelhouse/*.whl
+          python -m pip install twine
+          twine upload -u __token__ -p $TWINE_PASSWORD ./wheelhouse/*.whl

README.md

@@ -56,7 +56,7 @@ pip install pydockrmsd # pypi source
 ## Example
 
 - [crystal_bench.py](https://github.com/neudinger/pyDockRMSD/blob/main/examples/crystal_bench.py)
-  - `rdkit, pandas` required
+  - `rdkit, pandas, pyarrow` required
 - [crystal_bench.ipynb](https://github.com/neudinger/pyDockRMSD/blob/main/examples/crystal_bench.ipynb)
 [DockRMSD Website](https://zhanglab.ccmb.med.umich.edu/DockRMSD/) python Wrapper: docking pose distance calculation
 
@@ -68,17 +68,19 @@ PyDockRMSD Written by Barre Kevin, DockRMSD Written by Eric Bell
 
 - Linux
 - Mac OS
-- Window (soon)
 
 Tools used:
 
 - cython
-- pdoc3
-- pandoc
-- cibuildwheel (cross compilation)
+- [pdoc3](https://pdoc3.github.io/pdoc/)
+- [pandoc](https://pandoc.org/)
+- pyarrow (file.parquet as file storage system)
+- [cibuildwheel](https://cibuildwheel.readthedocs.io/en/stable/) (cross compilation)
 
 ## Documentation
 
+### Local documentation
+
 ```bash
 pdoc3 pydockrmsd --http localhost:8080
 ```