Update workflows and docs

.github/workflows/python.yaml

@@ -1,20 +1,20 @@
-name: CI
+name: Tests
 
 on:
   push:
     branches:
       - main
       - master
     paths-ignore:
-      - "docs/**"
-      - "*.md"
-      - "*.rst"
+      - "doc*/**"
+      - "**/*.md"
+      - "**/*.rst"
 
   pull_request:
     paths-ignore:
-      - "docs/**"
-      - "*.md"
-      - "*.rst"
+      - "doc*/**"
+      - "**/*.md"
+      - "**/*.rst"
 
   workflow_dispatch:
 

.github/workflows/release.yaml

@@ -2,35 +2,43 @@ name: Build
 
 on:
   push:
-    branches: [main]
+    branches:
+      - main
     tags:
       - "v*"
+
   pull_request:
-    branches: [main]
+    branches:
+      - main
+
   workflow_dispatch:
 
 jobs:
   wheel:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v3
+      - name: Checkout code
+        uses: actions/checkout@v3
 
-      - name: Build sdist
+      - name: Build wheel (bdist)
         run: pipx run build --wheel
 
-      - uses: actions/upload-artifact@v3
+      - name: Upload wheel as artifact
+        uses: actions/upload-artifact@v3
         with:
           path: dist/*.whl
 
   sdist:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v3
+      - name: Checkout code
+        uses: actions/checkout@v3
 
-      - name: Build sdist
+      - name: Build source distribution (sdist)
         run: pipx run build --sdist
 
-      - uses: actions/upload-artifact@v3
+      - name: Upload source distribution as artifact
+        uses: actions/upload-artifact@v3
         with:
           path: dist/*.tar.gz
 
@@ -39,12 +47,14 @@ jobs:
     runs-on: ubuntu-latest
     if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/v')
     steps:
-      - uses: actions/download-artifact@v3
+      - name: Download build artifacts
+        uses: actions/download-artifact@v3
         with:
           name: artifact
           path: dist
 
-      - uses: pypa/gh-action-pypi-publish@release/v1
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
         with:
           user: __token__
           password: ${{ secrets.PYPI_API_TOKEN }}

doc/conf.py

@@ -23,7 +23,7 @@
 import tad_dftd3
 
 project = "Torch autodiff DFT-D3"
-author = "Sebastian Ehlert"
+author = "Sebastian Ehlert, Marvin Friede"
 copyright = f"2022 {author}"
 
 extensions = [

doc/modules/damping.rst

@@ -1,6 +1,8 @@
+.. _damping:
+
 .. automodule:: tad_dftd3.damping
 
 .. toctree::
 
-  rational
-  atm
+   rational
+   atm

doc/modules/index.rst

@@ -1,15 +1,17 @@
+.. _module:
+
 Module reference
 ================
 
-The following modules are contained with `tad_dftd3`.
+The following modules are contained with `tad-dftd3`.
 
 .. toctree::
 
-  dftd3
-  disp
-  damping
-  model
-  ncoord
-  reference
-  data
-  util
+   dftd3
+   disp
+   damping
+   model
+   ncoord
+   reference
+   data
+   util