Merge branch 'develop' into develop

.github/workflows/deploy.yaml

@@ -0,0 +1,57 @@
+name: Build and upload to PyPi
+
+on:
+  push:
+    tags:
+      - "*"
+  release:
+    types:
+      - published
+
+jobs:
+  test_pypi_push:
+    environment:
+      name: TestPyPi
+      url: https://test.pypi.org/p/MDPOW
+    permissions:
+      id-token: write
+    if: |
+      github.repository == 'Becksteinlab/MDPOW' &&
+      (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
+    name: "TestPyPi: Build and upload pure Python wheels"
+    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: 'MDPOW'
+          module_name: 'mdpow'
+          tests: false
+
+  pypi_push:
+    environment:
+      name: PyPi
+      url: https://pypi.org/p/MDPOW
+    permissions:
+      id-token: write
+    if: |
+      github.repository == 'Becksteinlab/MDPOW' &&
+      (github.event_name == 'release' && github.event.action == 'published')
+    name: "PyPi: Build and upload pure Python wheels"
+    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: 'MDPOW'
+          module_name: 'gromacs'
+          tests: false

MANIFEST.in

@@ -1,7 +1,5 @@
-include   setup.py setup.cfg COPYING INSTALL README.rst AUTHORS CHANGES
-recursive-include   doc *.html *.css *.js *.txt *.inv *.png
+include   setup.py setup.cfg COPYING INSTALL.rst README.rst AUTHORS CHANGES
 graft     mdpow/templates/
 graft     mdpow/top/
-graft     mdpow/top/oplsaa.ff/
 include versioneer.py
 include mdpow/_version.py

setup.py

@@ -2,7 +2,6 @@
 # Copyright (c) 2010 Oliver Beckstein <[email protected]>
 # Released under the GNU Public License 3 (or higher, your choice)
 
-import sys
 from setuptools import setup, find_packages
 import versioneer
 
@@ -77,6 +76,6 @@
         "pypdf",
     ],
     # setup_requires=['pytest-runner',],
-    tests_require=["pytest", "pybol", "py"],
+    # tests_require=["pytest", "pybol", "py"],
     zip_safe=True,
 )