Merge pull request #26 from Becksteinlab/improve-deploy

improve deployment

Author: orbeckst

.gitattributes

@@ -0,0 +1,53 @@
+name: Build and upload to PyPi
+
+on:
+  push:
+    tags:
+      - "*"
+  release:
+    types:
+      - published
+
+jobs:
+  test_pypi_push:
+    environment:
+      name: deploy
+      url: https://test.pypi.org/p/basicrta
+    permissions:
+      id-token: write
+    if: |
+      github.repository == 'Becksteinlab/basicrta' &&
+      (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
+    name: Build, upload and test pure Python wheels to TestPypi
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: testpypi_deploy
+        uses: MDAnalysis/pypi-deployment@main
+        if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')
+        with:
+          test_submission: true
+          package_name: 'basicrta'
+
+  pypi_push:
+    environment:
+      name: deploy
+      url: https://pypi.org/p/basicrta
+    permissions:
+      id-token: write
+    if: |
+      github.repository == 'Becksteinlab/basicrta' &&
+      (github.event_name == 'release' && github.event.action == 'published')
+    name: Build, upload and test pure Python wheels to PyPi
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: pypi_deploy
+        uses: MDAnalysis/pypi-deployment@main
+        if: github.event_name == 'release' && github.event.action == 'published'
+        with:
+          package_name: 'basicrta'

.github/workflows/deploy.yaml

@@ -6,3 +6,9 @@ dist/
 # Test artifacts
 basicrta-*/
 *.pkl
+
+# editor files
+*~
+
+# macOS garbage
+.DS_Store

.gitignore

@@ -8,7 +8,8 @@ build-backend = "setuptools.build_meta"
 [project]
 name = "basicrta"
 description = "A package to extract binding kinetics from molecular dynamics simulations"
-license = {file = "LICENSE" }
+license = "GPL-3.0-or-later"
+license-files = ["LICENSE"]
 authors = [
     {name = "Ricky Sexton", email = "[email protected]"},
 ]