Merge branch 'lanl:development' into development

.github/workflows/auto_doc_build.yml

@@ -3,7 +3,7 @@ name: Auto build HIPPYNN docs and publish on GitHub Pages
 on:
   push:
     branches:    
-      - main
+      - development
   workflow_dispatch:
 
 jobs:
@@ -16,7 +16,7 @@ jobs:
     # Standard drop-in approach that should work for most people.
     - uses: ammaraskar/sphinx-action@master
       with:
-        # FIXME: hot to build with mocking torch?
+        # FIXME: how to build with mocking torch?
         # use CPU only torch as this action will be likely for doc building only
         pre-build-command: "pip3 install -U sphinx sphinx_rtd_theme graphviz ase torch --extra-index-url https://download.pytorch.org/whl/cpu && pip install ."
         docs-folder: "docs/"

.github/workflows/deploy.yml

@@ -0,0 +1,34 @@
+# This workflow is used to upload and deploy a new release to PyPi
+# Based on https://github.com/pypa/gh-action-pypi-publish
+
+name: PyPi Release
+
+on:
+    push:
+    pull_request:
+    workflow_dispatch:
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+
+    environment:
+      name: publish
+      url: https://pypi.org/p/hippynn
+    permissions:
+      id-token: write
+    steps:
+    - uses: actions/checkout@v2
+    - uses: actions/setup-python@v2
+      with:
+        python-version: "3.10"
+
+    - name: Install dependencies
+      run: >-
+        python -m pip install --user --upgrade setuptools wheel
+    - name: Build
+      run: >-
+        python setup.py sdist bdist_wheel
+    - name: Publish distribution 📦 to PyPI
+      if: startsWith(github.event.ref, 'refs/tags') || github.event_name == 'release'
+      uses: pypa/gh-action-pypi-publish@release/v1

AUTHORS.txt

@@ -6,17 +6,18 @@ Danny Byrd
 Michael Gonzales
 Benjamin Nebgen
 
-Active Developers:
+Contributors Include:
 
 Nicholas Lubbers (LANL)
 Ying Wai Li (LANL)
 Benjamin Nebgen (LANL)
 Xinyang Li (LANL)
-
-Contributing Authors:
 Guqoing Zhou (LANL, NVIDIA) - PYSEQM Interface and other improvements
 Steven Anaya (LANL) - LAMMPS interface
 Sakib Matin (LANL)
+Emily Shinkle (LANL)
+Michael G. Taylor (LANL)
+Jan Janssen (LANL)
 
 Also thanks to testing and feedback from:
 
@@ -31,3 +32,5 @@ Wei Li
 Adela Habib
 David Rosenberger
 Michael Tynes
+Drew Rohskopf
+Neil Mehta

MANIFEST.in

@@ -0,0 +1,3 @@
+include versioneer.py
+include hippynn/_version.py
+include LICENSE.txt