Enable mypy static typing check (#365)

* add mypy

* update

* fix

* only core

* add badge

* try

.github/workflows/mypy.yml

+name: mypy
+
+on:
+  pull_request:
+  push:
+    branches:
+      - master
+  schedule:
+    - cron: '0 0 * * *'
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+    strategy:
+      max-parallel: 4
+      matrix:
+        python-version: [3.6, 3.7, 3.8]
+
+    steps:
+    - uses: actions/checkout@v1
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v1
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Type checking with mypy
+      run: |
+        pip install --upgrade pip
+        pip install mypy
+        mypy --no-site-packages --ignore-missing-imports torchani/{aev,nn,utils,models,ase}.py

README.md

@@ -9,6 +9,7 @@ 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)
+[![Actions Status](https://github.com/aiqm/torchani/workflows/mypy/badge.svg)](https://github.com/aiqm/torchani/actions)
 [![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)

torchani/data/new.py

@@ -2,10 +2,10 @@ import numpy as np
 import torch
 import functools
 from ._pyanitools import anidataloader
-import importlib
+from importlib import util as u
 import gc
 
-PKBAR_INSTALLED = importlib.util.find_spec('pkbar') is not None
+PKBAR_INSTALLED = u.find_spec('pkbar') is not None
 if PKBAR_INSTALLED:
     import pkbar
 

torchani/neurochem/trainer.py

@@ -29,9 +29,9 @@ if __name__ == '__main__':
     parser.add_argument('--checkpoint_name',
                         help='Name of checkpoint file',
                         default='model.pt')
-    parser = parser.parse_args()
+    args = parser.parse_args()
 
-    d = torch.device(parser.device)
-    trainer = Trainer(parser.config_path, d, parser.tqdm, parser.tensorboard, parser.checkpoint_name)
-    trainer.load_data(parser.training_path, parser.validation_path)
+    d = torch.device(args.device)
+    trainer = Trainer(args.config_path, d, args.tqdm, args.tensorboard, args.checkpoint_name)
+    trainer.load_data(args.training_path, args.validation_path)
     trainer.run()