add pre-commit and some other files from cookiecutter

.github/install_aiida_github.sh

@@ -0,0 +1,6 @@
+#!/bin/bash
+git clone https://github.com/aiidateam/aiida_core ../aiida_core
+cd ../aiida_core
+git checkout $AIIDA_DEVELOP_GIT_HASH
+pip install -e .[docs,pre-commit,testing]
+cd ${TRAVIS_BUILD_DIR}

.github/workflows/ci_orig.yml

@@ -0,0 +1,85 @@
+name: ci
+
+on: [push, pull_request]
+
+jobs:
+
+  tests:
+    runs-on: ubuntu-latest
+    timeout-minutes: 30
+    strategy:
+      matrix:
+        python-version: ['3.10']
+        aiida-version: ['stable']
+
+    services:
+      postgres:
+        image: postgres:10
+        env:
+          POSTGRES_DB: test_aiida
+          POSTGRES_PASSWORD: ''
+          POSTGRES_HOST_AUTH_METHOD: trust
+        options: >-
+          --health-cmd pg_isready
+          --health-interval 10s
+          --health-timeout 5s
+          --health-retries 5
+        ports:
+          - 5432:5432
+      rabbitmq:
+        image: rabbitmq:latest
+        ports:
+          - 5672:5672
+
+    steps:
+    - uses: actions/checkout@v2
+
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v2
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Install python dependencies
+      run: |
+        pip install --upgrade pip
+        pip install -e .[testing]
+
+    - name: Run test suite
+      env:
+        # show timings of tests
+        PYTEST_ADDOPTS: "--durations=0"
+      run: pytest --cov aiida_mlip --cov-append .
+
+  docs:
+    runs-on: ubuntu-latest
+    timeout-minutes: 15
+    steps:
+    - uses: actions/checkout@v2
+    - name: Set up Python 3.10
+      uses: actions/setup-python@v2
+      with:
+        python-version: "3.10"
+    - name: Install python dependencies
+      run: |
+        pip install --upgrade pip
+        pip install -e .[docs]
+    - name: Build docs
+      run: cd docs && make
+
+  pre-commit:
+    runs-on: ubuntu-latest
+    timeout-minutes: 15
+    steps:
+    - uses: actions/checkout@v2
+    - name: Set up Python 3.10
+      uses: actions/setup-python@v2
+      with:
+        python-version: "3.10"
+    - name: Install python dependencies
+      run: |
+        pip install --upgrade pip
+        pip install -e .[pre-commit,docs,testing]
+    - name: Run pre-commit
+      run: |
+        pre-commit install
+        pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )

.github/workflows/publish-on-pypi.yml

@@ -0,0 +1,33 @@
+name: Publish on PyPI
+
+on:
+  push:
+    tags:
+      # After vMajor.Minor.Patch _anything_ is allowed (without "/") !
+      - v[0-9]+.[0-9]+.[0-9]+*
+
+jobs:
+  publish:
+    runs-on: ubuntu-latest
+    if: github.repository == 'aiidateam/aiida-mlip' && startsWith(github.ref, 'refs/tags/v')
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+
+    - name: Set up Python 3.10
+      uses: actions/setup-python@v1
+      with:
+        python-version: '3.10'
+
+    - name: Install flit
+      run: |
+        python -m pip install --upgrade pip
+        python -m pip install flit~=3.4
+
+    - name: Build and publish
+      run: |
+        flit publish
+      env:
+        FLIT_USERNAME: __token__
+        FLIT_PASSWORD:  ${{ secrets.pypi_token }}

.gitignore

@@ -0,0 +1,15 @@
+*.pyc
+*.swo
+*.swp
+~*
+*~
+.project
+*.egg*
+.DS_Store
+.coverage
+.pytest_cache
+.vscode
+build/
+dist/
+pip-wheel-metadata/
+.tox/

.pre-commit-config.yaml

@@ -0,0 +1,39 @@
+# Install pre-commit hooks via:
+# pre-commit install
+repos:
+- repo: https://github.com/pre-commit/pre-commit-hooks
+  rev: v4.4.0
+  hooks:
+    - id: end-of-file-fixer
+    - id: mixed-line-ending
+    - id: trailing-whitespace
+    - id: check-json
+
+- repo: https://github.com/asottile/pyupgrade
+  rev: v3.3.1
+  hooks:
+  - id: pyupgrade
+    args: ["--py37-plus"]
+
+- repo: https://github.com/PyCQA/isort
+  rev: 5.12.0
+  hooks:
+    - id: isort
+
+- repo: https://github.com/psf/black
+  rev: 22.12.0
+  hooks:
+    - id: black
+
+- repo: local
+  hooks:
+  - id: pylint
+    language: system
+    types: [file, python]
+    name: pylint
+    description: "This hook runs the pylint static code analyzer"
+    exclude: &exclude_files >
+      (?x)^(
+          docs/.*|
+      )$
+    entry: pylint

docs/source/index.rst

@@ -23,7 +23,7 @@ If you use AiiDA for your research, please cite the following work:
   for computational science*, Comp. Mat. Sci 111, 218-230 (2016);
   https://doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.
 
-``aiida-mlip`` is released under the MIT license.
+``aiida-mlip`` is released under the BSD 3-Clause license.