Make PYPI deploy work (#159)

README.md

@@ -11,9 +11,10 @@ Build:
 [![codecov](https://codecov.io/gh/aiqm/torchani/branch/master/graph/badge.svg)](https://codecov.io/gh/aiqm/torchani)
 [![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:
+Deploy (these builds only succeed on tagged commits):
 
 [![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)
 
 TorchANI is a pytorch implementation of ANI. It is currently under alpha release, which means, the API is not stable yet. If you find a bug of TorchANI, or have some feature request, feel free to open an issue on GitHub, or send us a pull request.
 

azure/deploy-docs.yml

@@ -20,6 +20,9 @@ steps:
   inputs:
     versionSpec: '$(python.version)'
 
+- script: 'git describe --exact-match --tags HEAD'
+  displayName: 'Fail build on non-release commits'
+
 - script: 'azure/install_dependencies.sh && pip install sphinx sphinx_rtd_theme matplotlib pillow sphinx-gallery && pip install .'
   displayName: 'Install dependencies'
 

azure/deploy-pypi.yml

@@ -8,6 +8,8 @@ trigger:
     include:
     - master
 
+pr: none
+
 variables:
   python.version: '3.7'
 
@@ -18,11 +20,14 @@ steps:
   inputs:
     versionSpec: '$(python.version)'
 
-- script: 'azure/install_dependencies.sh && pip install nose coverage'
+- script: 'git describe --exact-match --tags HEAD'
+  displayName: 'Fail build on non-release commits'
+
+- script: 'azure/install_dependencies.sh && pip install nose coverage twine'
   displayName: 'Install dependencies'
 
 - script: 'python setup.py nosetests'
   displayName: Unit tests
 
-- script: 'echo TODO: deploy to PYPI'
+- script: 'python setup.py sdist && twine upload -u $(pypi_username) -p $(pypi_password) dist/*'
   displayName: PYPI deploy