Merge of dihedrals and electrostatics

Complete overhaul of the entire code, makes the package installable. Did a comprehensive cleanup.
Cascella-Group-UiO · Dec 21, 2021 · fc03aee · fc03aee
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diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
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+# https://www.caktusgroup.com/blog/2021/02/11/automating-pypi-releases/
+
+name: Upload Python Package
+
+on:
+  push:
+    branches: [ main ]
+
+jobs:
+  deploy:
+    runs-on: ubuntu-20.04
+
+    steps:
+    - uses: actions/checkout@v2
+    - uses: actions/setup-python@v2
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install setuptools wheel twine
+    - name: Build and publish
+      env:
+        TWINE_USERNAME: __token__
+        TWINE_PASSWORD: ${{ secrets.PYPI_TEST_PASSWORD }}
+      run: |
+        python setup.py sdist bdist_wheel
+        twine upload --repository testpypi dist/*
diff --git a/config.toml b/config.toml
diff --git a/examples/CONF.py b/examples/CONF.py
diff --git a/examples/CONF_BINARY.py b/examples/CONF_BINARY.py
diff --git a/examples/CONF_MONO.py b/examples/CONF_MONO.py
diff --git a/examples/config.toml b/examples/config.toml
diff --git a/examples/dppc.h5 b/examples/dppc.h5