Make azure work, step 1 (#135)

README.md

 # <img src=https://raw.githubusercontent.com/aiqm/torchani/master/logo1.png width=180/>  Accurate Neural Network Potential on PyTorch
 
-[![Codefresh build status]( https://g.codefresh.io/api/badges/pipeline/zasdfgbnm/aiqm%2Ftorchani%2Ftorchani?branch=master&type=cf-1)]( https://g.codefresh.io/repositories/aiqm/torchani/builds?filter=trigger:build;branch:master;service:5babc52a8a90dc40a407b05f~torchani)
+[![flake8](https://zasdfgbnm.visualstudio.com/torchani/_apis/build/status/flake8)](https://zasdfgbnm.visualstudio.com/torchani/_build/latest?definitionId=3)
+[![docs](https://zasdfgbnm.visualstudio.com/torchani/_apis/build/status/docs)](https://zasdfgbnm.visualstudio.com/torchani/_build/latest?definitionId=4)
+[![runnable submodules](https://zasdfgbnm.visualstudio.com/torchani/_apis/build/status/runnable-submodules)](https://zasdfgbnm.visualstudio.com/torchani/_build/latest?definitionId=5)
+[![unit tests](https://zasdfgbnm.visualstudio.com/torchani/_apis/build/status/unit-tests)](https://zasdfgbnm.visualstudio.com/torchani/_build/latest?definitionId=6)
+[![tools](https://zasdfgbnm.visualstudio.com/torchani/_apis/build/status/tools)](https://zasdfgbnm.visualstudio.com/torchani/_build/latest?definitionId=7)
 [![CodeFactor](https://www.codefactor.io/repository/github/aiqm/torchani/badge/master)](https://www.codefactor.io/repository/github/aiqm/torchani/overview/master)
 [![codecov](https://codecov.io/gh/aiqm/torchani/branch/master/graph/badge.svg)](https://codecov.io/gh/aiqm/torchani)
 

azure/docs.yml

@@ -11,7 +11,7 @@ steps:
   inputs:
     versionSpec: '$(python.version)'
 
-- script: 'azure/install_dependencies.sh && pip install sphinx sphinx_rtd_theme tqdm matplotlib pillow tensorboardX sphinx-gallery ase'
+- script: 'azure/install_dependencies.sh && pip install sphinx sphinx_rtd_theme matplotlib pillow sphinx-gallery && pip install .'
   displayName: 'Install dependencies'
 
 - script: 'sphinx-build docs build'

azure/install_dependencies.sh

 #!/bin/bash
 
 python -m pip install --upgrade pip
-pip install torch_nightly -f https://download.pytorch.org/whl/nightly/cpu/torch_nightly.html
\ No newline at end of file
+pip install torch_nightly -f https://download.pytorch.org/whl/nightly/cpu/torch_nightly.html
+pip install tqdm ase tensorboardX
+pip install pytorch-ignite --no-deps

codefresh.yml

-version: '1.0'
-
-steps:
-
-  BuildTorchANI:
-    type: build
-    description: Build TorchANI
-    image_name: torchani
-    dockerfile: Dockerfile
-    tag: latest
-
-  CodeStyle:
-    image: '${{BuildTorchANI}}'
-    commands:
-      - flake8
-
-  UnitTests:
-    image: '${{BuildTorchANI}}'
-    commands:
-      - find . -name '*.pyc' -delete
-      - python setup.py nosetests
-      # - python2 setup.py test
-      - codecov
-
-  Tools:
-    image: '${{BuildTorchANI}}'
-    commands:
-      - rm -rf *.pt
-      - python tools/training-benchmark.py ./dataset/ani_gdb_s01.h5
-      - python tools/neurochem-test.py ./dataset/ani_gdb_s01.h5
-      - python tools/inference-benchmark.py --tqdm ./xyz_files/CH4-5.xyz
-
-  ModuleMain:
-    image: '${{BuildTorchANI}}'
-    commands:
-      - rm -rf *.pt
-      - python -m torchani.neurochem.trainer --tqdm tests/test_data/inputtrain.ipt  dataset/ani_gdb_s01.h5 dataset/ani_gdb_s01.h5
-      - python -m torchani.data.cache_aev tmp dataset/ani_gdb_s01.h5 256
-
-  Docs:
-    image: '${{BuildTorchANI}}'
-    commands:
-      - find . -name '*.pt' -delete
-      - sphinx-build docs build

setup.py

@@ -11,7 +11,7 @@ setup_attrs = {
     'packages': find_packages(),
     'include_package_data': True,
     'install_requires': [
-        'torch',
+        'torch_nightly',
         'pytorch-ignite',
         'lark-parser',
         'h5py',