Merge branch 'main' into main

Author: itsduowang

.github/workflows/test.yml

@@ -0,0 +1,44 @@
+name: Testing
+
+on:
+  push:
+    branches: [main]
+  pull_request:
+    branches: [main]
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout repo
+        uses: actions/checkout@v2
+
+      - name: Setup Python
+        uses: actions/setup-python@v2
+        with:
+          python-version: 3.7
+
+      - name: Install C++ dependencies
+        run: |
+          sudo apt-get install openbabel
+
+      - name: Cache pip
+        uses: actions/cache@v2
+        id: pip-cache
+        with:
+          path: ~/.cache/pip
+          key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }}
+          restore-keys: |
+            ${{ runner.os }}-pip-
+
+      - name: Install dependencies
+        if: steps.pip-cache.outputs.cache-hit != 'true'
+        run: |
+          pip install -r requirements.txt
+          pip install -r requirements-ci.txt
+          pip install .[complete]
+
+      - name: pytest
+        run: |
+          pytest --ignore=atomate/qchem/test_files --cov=atomate --cov-report html:coverage_reports atomate

atomate/vasp/test_files/atomate/.circleci/images/py3/Dockerfile

@@ -1,6 +1,6 @@
-FROM python:3.6.4
+FROM python:3.7.3
 
 RUN apt-get update && apt-get install -y gfortran python-openbabel python-vtk python3-tk
 RUN wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh
 RUN bash Miniconda3-latest-Linux-x86_64.sh -b
-RUN export PATH=$HOME/miniconda3/bin:$PATH
+RUN export PATH=$HOME/miniconda3/bin:$PATH