Setup azure pipeline (#134)

azure/docs.yml

+queue:
+  name: Hosted Linux Preview
+
+variables:
+  python.version: '3.7'
+
+steps:
+
+- task: UsePythonVersion@0
+  displayName: 'Use Python $(python.version)'
+  inputs:
+    versionSpec: '$(python.version)'
+
+- script: 'azure/install_dependencies.sh && pip install sphinx sphinx_rtd_theme tqdm matplotlib pillow tensorboardX sphinx-gallery ase'
+  displayName: 'Install dependencies'
+
+- script: 'sphinx-build docs build'
+  displayName: Documents

azure.yml → azure/flake8.yml

-#Multi-configuration and multi-agent job options are not exported to YAML. Configure these options using documentation guidance: https://docs.microsoft.com/vsts/pipelines/process/phases
-
 queue:
   name: Hosted Linux Preview
 
 variables:
-  python.version: '3.5, 3.6, >= 3.7.0a'
+  python.version: '3.7'
 
 steps:
 
@@ -13,10 +11,8 @@ steps:
   inputs:
     versionSpec: '$(python.version)'
 
-- script: 'python -m pip install --upgrade pip'
+- script: 'azure/install_dependencies.sh'
   displayName: 'Install dependencies'
 
-- script: 'pip install flake8 && flake8'
+- script: 'pip install flake8 && flake8 .'
   displayName: Flake8
-  enabled: false
-  continueOnError: true

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

azure/runnable_submodules.yml

+queue:
+  name: Hosted Linux Preview
+
+variables:
+  python.version: '3.7'
+
+steps:
+
+- task: UsePythonVersion@0
+  displayName: 'Use Python $(python.version)'
+  inputs:
+    versionSpec: '$(python.version)'
+
+- script: 'azure/install_dependencies.sh && pip install .'
+  displayName: 'Install dependencies'
+
+- script: 'python -m torchani.neurochem.trainer --tqdm tests/test_data/inputtrain.ipt  dataset/ani_gdb_s01.h5 dataset/ani_gdb_s01.h5'
+  displayName: NeuroChem Trainer
+
+- script: 'python -m torchani.data.cache_aev tmp dataset/ani_gdb_s01.h5 256'
+  displayName: Cache AEV

azure/tests.yml

+queue:
+  name: Hosted Linux Preview
+
+variables:
+  python.version: '3.7'
+
+steps:
+
+- task: UsePythonVersion@0
+  displayName: 'Use Python $(python.version)'
+  inputs:
+    versionSpec: '$(python.version)'
+
+- script: 'azure/install_dependencies.sh && pip install nose coverage codecov'
+  displayName: 'Install dependencies'
+
+- script: 'python setup.py nosetests'
+  displayName: Unit tests

azure/tools.yml

+queue:
+  name: Hosted Linux Preview
+
+variables:
+  python.version: '3.7'
+
+steps:
+
+- task: UsePythonVersion@0
+  displayName: 'Use Python $(python.version)'
+  inputs:
+    versionSpec: '$(python.version)'
+
+- script: 'azure/install_dependencies.sh && pip install .'
+  displayName: 'Install dependencies'
+
+- script: 'python tools/training-benchmark.py ./dataset/ani_gdb_s01.h5'
+  displayName: Training Benchmark
+
+- script: 'python tools/neurochem-test.py ./dataset/ani_gdb_s01.h5'
+  displayName: NeuroChem Test
+
+- script: 'python tools/inference-benchmark.py --tqdm ./xyz_files/CH4-5.xyz'
+  displayName: Inference Benchmark