Deploy scripts using GitHub Actions (#331)

* deploy to aiqm/torchani-test-docs for testing

* Deploy to test PyPI on PR

* update

* fix tag version

* fix docs deploy format

* test

* fix

* deploy docs on release

* update

* deploy pypi

* update readme

.github/workflows/deploy-docs.yml

+name: deploy-docs
+
+on:
+  release:
+    types: [published]
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+    strategy:
+      max-parallel: 4
+      matrix:
+        python-version: [3.7]
+
+    steps:
+    - uses: actions/checkout@v1
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v1
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Install dependencies
+      run: |
+        ci/install_dependencies.sh
+        pip install h5py pytorch-ignite tb-nightly sphinx sphinx_rtd_theme matplotlib pillow sphinx-gallery
+        pip install .
+    - name: Download data files
+      run: ./download.sh
+    # double check that this is indeed run under a release
+    - name: Fail build on non-release commits
+      run: git describe --exact-match --tags HEAD
+    # build docs
+    - name: Build documents
+      run: sphinx-build docs build
+    # try deploying
+    - name: Set up environments
+      run: |
+        mkdir -p ~/.ssh
+        echo ${{secrets.zasdfgbnm_bot_private_key}} | base64 -d > ~/.ssh/id_rsa
+        chmod 0600 ~/.ssh/id_rsa
+        echo ${{secrets.zasdfgbnm_bot_public_key}} > ~/.ssh/id_rsa.pub
+        ssh-keyscan -t rsa github.com >> ~/.ssh/known_hosts
+        git config --global user.email "zasdfgbnm-bot@example.com"
+        git config --global user.name "zasdfgbnm-bot"
+    - name: Deploy
+      run: |
+        git clone git@github.com:aiqm/torchani.git deploy_dir -b gh-pages
+        rm -rf deploy_dir/*
+        touch deploy_dir/.nojekyll
+        cp -r build/* deploy_dir
+        cd deploy_dir
+        git add .
+        git commit -m "update"
+        git push

.github/workflows/deploy-pypi.yml

+name: deploy-pypi
+
+on:
+  release:
+    types: [published]
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+    strategy:
+      max-parallel: 4
+      matrix:
+        python-version: [3.7]
+
+    steps:
+    - uses: actions/checkout@v1
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v1
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Fail build on non-release commits
+      run: git describe --exact-match --tags HEAD
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install twine wheel
+    - name: Deploy
+      run: |
+        rm -rf dist/*
+        git tag $(date +'v%Y.%m.%d.%H.%M.%S')
+        python setup.py bdist bdist_wheel
+        twine upload -u zasdfgbnm-bot -p ${{secrets.zasdfgbnm_bot_pypi_password}} dist/*

.github/workflows/deploy-test-pypi.yml

+name: deploy-test-pypi
+
+on: [push]
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+    strategy:
+      max-parallel: 4
+      matrix:
+        python-version: [3.7]
+
+    steps:
+    - uses: actions/checkout@v1
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v1
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install twine wheel
+    - name: Deploy
+      run: |
+        rm -rf dist/*
+        git tag $(date +'v%Y.%m.%d.%H.%M.%S')
+        python setup.py bdist bdist_wheel
+        twine upload --repository-url https://test.pypi.org/legacy/ -u zasdfgbnm-bot -p ${{secrets.zasdfgbnm_bot_test_pypi_password}} dist/*

.github/workflows/docs.yml

@@ -24,5 +24,27 @@ jobs:
         pip install .
     - name: Download data files
       run: ./download.sh
+    # build docs
     - name: Build documents
       run: sphinx-build docs build
+    # try deploying to aiqm/torchani-test-docs
+    - name: Set up environments
+      run: |
+        mkdir -p ~/.ssh
+        echo ${{secrets.zasdfgbnm_bot_private_key}} | base64 -d > ~/.ssh/id_rsa
+        chmod 0600 ~/.ssh/id_rsa
+        echo ${{secrets.zasdfgbnm_bot_public_key}} > ~/.ssh/id_rsa.pub
+        ssh-keyscan -t rsa github.com >> ~/.ssh/known_hosts
+        git config --global user.email "zasdfgbnm-bot@example.com"
+        git config --global user.name "zasdfgbnm-bot"
+    - name: Deploy
+      run: |
+        git clone git@github.com:aiqm/torchani-test-docs.git deploy_dir -b gh-pages
+        rm -rf deploy_dir/*
+        touch deploy_dir/.nojekyll
+        cp -r build/* deploy_dir
+        cd deploy_dir
+        git add .
+        git commit -m "update"
+        git push
+

README.md

 # <img src=https://raw.githubusercontent.com/aiqm/torchani/master/logo1.png width=180/>  Accurate Neural Network Potential on PyTorch
 
-Build:
+Metrics:
+
+![PyPI](https://img.shields.io/pypi/v/torchani.svg)
+![PyPI - Downloads](https://img.shields.io/pypi/dm/torchani.svg)
+
+Checks:
 
 [![Actions Status](https://github.com/aiqm/torchani/workflows/docs/badge.svg)](https://github.com/aiqm/torchani/actions)
 [![Actions Status](https://github.com/aiqm/torchani/workflows/flake8/badge.svg)](https://github.com/aiqm/torchani/actions)
@@ -8,13 +13,10 @@ Build:
 [![Actions Status](https://github.com/aiqm/torchani/workflows/runnable%20submodules/badge.svg)](https://github.com/aiqm/torchani/actions)
 [![Actions Status](https://github.com/aiqm/torchani/workflows/tools/badge.svg)](https://github.com/aiqm/torchani/actions)
 [![Actions Status](https://github.com/aiqm/torchani/workflows/unit%20tests/badge.svg)](https://github.com/aiqm/torchani/actions)
-
-Checks:
-
 [![CodeFactor](https://www.codefactor.io/repository/github/aiqm/torchani/badge/master)](https://www.codefactor.io/repository/github/aiqm/torchani/overview/master)
 [![Total alerts](https://img.shields.io/lgtm/alerts/g/aiqm/torchani.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/aiqm/torchani/alerts/)
 
-Deploy (these builds only succeed on tagged commits):
+Deploy:
 
 [![Build Status](https://zasdfgbnm.visualstudio.com/torchani/_apis/build/status/Deploy%20docs?branchName=master)](https://zasdfgbnm.visualstudio.com/torchani/_build/latest?definitionId=9?branchName=master)
 [![Build Status](https://zasdfgbnm.visualstudio.com/torchani/_apis/build/status/Deploy%20PYPI?branchName=master)](https://zasdfgbnm.visualstudio.com/torchani/_build/latest?definitionId=10?branchName=master)
@@ -82,6 +84,10 @@ pip install sphinx sphinx-gallery pillow matplotlib sphinx_rtd_theme
 
 To manually run unit tests, do `python setup.py nosetests`
 
+If you opened a pull request, you could see your generated documents at https://aiqm.github.io/torchani-test-docs/ after you `docs` check succeed.
+Keep in mind that this repository is only for the purpose of convenience of development, and only keeps the latest push.
+The CI runing for other pull requests might overwrite this repository. You could rerun the `docs` check to overwrite this repo to your build.
+
 # Note to TorchANI developers
 
 Never commit to the master branch directly. If you need to change something, create a new branch, submit a PR on GitHub.