Add github action for release

and fix importlib.util import

.github/workflows/black.yml

@@ -1,10 +1,10 @@
-name: Lint
+name: Lint with black
 
 on: [push, pull_request]
 
 jobs:
   lint:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - uses: psf/black@stable

.github/workflows/ci.yml

@@ -11,7 +11,7 @@ jobs:
         python-version: ["3.8", "3.9", "3.10", "3.11"]
 
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - name: Set up Python ${{ matrix.python-version }}
         uses: actions/setup-python@v4
         with:

.github/workflows/documentation.yml

@@ -14,7 +14,7 @@ jobs:
   docs:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - uses: actions/setup-python@v4
         with:
           python-version: "3.10"

.github/workflows/release.yml

@@ -0,0 +1,103 @@
+name: Upload clusttraj to PyPI when tag is pushed
+
+on: push
+
+jobs:
+  build:
+    name: Build distribution
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v4
+        with:
+          python-version: "3.10"
+      - name: Install pypa/build
+        run: |
+          python3 -m pip install --upgrade pip
+          python3 -m pip install build
+      - name: Build a binary wheel and a source tarball
+        run: python3 -m build
+      - name: Store the distribution packages
+        uses: actions/upload-artifact@v3
+        with:
+          name: python-package-distributions
+          path: dist/
+
+  testpypi-publish:
+    name: upload release to TestPyPI
+    needs:
+    - build
+    runs-on: ubuntu-latest
+
+    environment:
+      name: release
+      url: https://test.pypi.org/p/clusttraj
+
+    permissions:
+      id-token: write
+
+    steps:
+    - name: Download all the dists
+      uses: actions/download-artifact@v3
+      with:
+        name: python-package-distributions
+        path: dist/
+    - name: Publish distribution packages to TestPyPI
+      uses: pypa/gh-action-pypi-publish@release/v1
+      with:
+        repository-url: https://test.pypi.org/legacy/
+
+  pypi-publish:
+    name: upload release to PyPI
+    needs:
+    - build
+    runs-on: ubuntu-latest
+
+    if: startsWith(github.ref, 'refs/tags/')  # only publish to PyPI on tag pushes
+    environment: 
+      name: release
+      url: https://pypi.org/p/clusttraj
+    permissions:
+      id-token: write
+    steps:
+      - name: Download all the dists
+        uses: actions/download-artifact@v3
+        with:
+          name: python-package-distributions
+          path: dist/
+      - name: Publish distribution packages to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+
+  github-release:
+    name: Sign and upload them to GitHub Release
+    needs:
+    - pypi-publish
+    runs-on: ubuntu-latest
+
+    if: startsWith(github.ref, 'refs/tags/') # only upload to GitHub Release on tag pushes
+    permissions:
+      contents: write
+      id-token: write
+
+    steps:
+    - name: Download all the dists
+      uses: actions/download-artifact@v3
+      with:
+        name: python-package-distributions
+        path: dist/
+    - name: Sign the dists with Sigstore
+      uses: sigstore/[email protected]
+      with:
+        inputs: >-
+          ./dist/*.tar.gz
+          ./dist/*.whl
+    - name: Upload artifact signatures to GitHub Release
+      env:
+        GITHUB_TOKEN: ${{ github.token }}
+      # Upload to GitHub Release using the `gh` CLI.
+      # `dist/` contains the built packages, and the
+      # sigstore-produced signatures and certificates.
+      run: >-
+        gh release upload
+        '${{ github.ref_name }}' dist/**
+        --repo '${{ github.repository }}'

clusttraj/__init__.py

@@ -1,6 +1,6 @@
 from .main import main
 
-__version__ = "0.1.0"
+__version__ = "0.1.1"
 
 __all__ = [
     "main",

clusttraj/io.py

@@ -10,7 +10,7 @@
 import numpy as np
 import rmsd
 import logging
-import importlib
+import importlib.util
 from typing import Callable, List, Union
 from dataclasses import dataclass
 from .utils import get_mol_info