Initial commit

.github/workflows/build_conda.yml

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+name: Conda
+
+on:
+  workflow_dispatch:
+  pull_request:
+  push:
+    branches:
+      - master
+      - develop
+    tags:
+      - "v**"
+  release:
+    types:
+      - published
+
+jobs:
+  check-version-strings:
+    runs-on: ubuntu-latest
+    container: python:3.11-slim-bullseye
+
+    steps:
+      - name: Checkout repo
+        uses: actions/checkout@v3
+      - name: Install dependencies
+        run: |
+          pip install pyyaml
+      - name: Test versions
+        run: |
+          python versiontest.py
+
+  build-anaconda:
+    needs: check-version-strings
+    runs-on: ubuntu-latest
+    container: continuumio/miniconda3:23.10.0-1
+
+    steps:
+      - name: Checkout repo
+        uses: actions/checkout@v3
+      - name: Build
+        run: |
+          rm pyproject.toml
+          conda install conda-build
+          conda install -c ifilot pyqint pylebedev
+          conda install -c conda-forge tqdm
+          conda build . --output-folder conda-bld/
+      - name: Archive packages
+        uses: actions/upload-artifact@v3
+        with:
+          name: anaconda-packages
+          path: conda-bld/noarch/*
+
+  deploy-anaconda:
+    name: Publish Anaconda / Windows
+    if: startsWith(github.ref, 'refs/tags/v')
+    needs: build-anaconda
+    runs-on: ubuntu-latest
+    environment:
+      name: anaconda
+      url: https://anaconda.org/ifilot/pyqint
+    steps:
+      - name: Checkout repo
+        uses: actions/checkout@v3
+      - name: Set-up miniconda
+        uses: conda-incubator/setup-miniconda@v2
+        with:
+          activate-environment: test
+          environment-file: environment.yml
+          python-version: 3.8
+          auto-activate-base: false
+      - name: Retrieve packages
+        uses: actions/download-artifact@v3
+        with:
+          name: anaconda-packages
+          path: packages
+      - name: publish-to-conda
+        shell: bash -l {0}
+        env:
+          INPUT_ANACONDATOKEN: ${{ secrets.ANACONDA_TOKEN }}
+        run: |
+          export ANACONDA_API_TOKEN=$INPUT_ANACONDATOKEN
+          anaconda upload packages/*.tar.bz2

.github/workflows/build_pypi.yml

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+name: PyPI
+
+on:
+  workflow_dispatch:
+  pull_request:
+  push:
+    branches:
+      - master
+      - develop
+    tags:
+      - "v**"
+  release:
+    types:
+      - published
+
+jobs:
+  check-version-strings:
+    name: Check version strings
+    runs-on: ubuntu-latest
+    container: python:3.11-slim-bullseye
+
+    steps:
+      - name: Checkout repo
+        uses: actions/checkout@v3
+      - name: Install dependencies
+        run: |
+          pip install pyyaml
+      - name: Test versions
+        run: |
+          python versiontest.py
+
+  build-pip:
+    name: Build pip
+    needs: [check-version-strings]
+    runs-on: ubuntu-latest
+    container: python:3.11-slim-bullseye
+
+    steps:
+      - uses: actions/checkout@v4
+      - name: Build dependencies
+        run: |
+          pip install virtualenv
+          virtualenv venv
+          . venv/bin/activate
+          pip install build
+      - name: Build WHL
+        run: |
+          . venv/bin/activate
+          python -m build
+      - uses: actions/upload-artifact@v3
+        with:
+          path: ./dist/*.whl
+          name: whl
+
+  test-pip:
+    name: Perform unit testing
+    needs: [build-pip]
+    runs-on: ubuntu-latest
+    container: python:3.11-slim-bullseye
+
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/download-artifact@v3
+        with:
+          name: whl
+          path: dist
+      - name: Install PyDFT
+        run: |
+          pip install virtualenv
+          virtualenv venv
+          . venv/bin/activate
+          pip install build pytest dist/*.whl
+      - name: Perform unit tests
+        run: |
+          . venv/bin/activate
+          python -m pytest tests/*.py --verbose
+  
+  upload_pypi:
+    needs: [build-pip, test-pip]
+    runs-on: ubuntu-latest
+    environment: pypi
+    permissions:
+      id-token: write
+    if: startsWith(github.ref, 'refs/tags/v')
+    steps:
+      - uses: actions/download-artifact@v3
+        with:
+          name: whl
+          path: dist
+
+      - uses: pypa/gh-action-pypi-publish@release/v1

.github/workflows/docs.yml

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+name: Docs
+
+on:
+  push:
+    branches: [ "docs" ]
+  pull_request:
+    branches: [ "docs" ]
+
+jobs:
+  build-docs:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v3
+    - name: Install packages
+      run: sudo apt update && sudo apt install -y git build-essential curl wget python3 python3-pip texlive texlive-pictures texlive-latex-extra pdf2svg poppler-utils netpbm imagemagick ghostscript
+    - name: Install Python packages
+      run: sudo pip install sphinx sphinx-rtd-theme sphinxcontrib-tikz
+    - name: Build documentation
+      run: cd docs && make html
+    - name: Upload math result for job 1
+      uses: actions/upload-artifact@v3
+      with:
+        name: html-docs
+        path: ./docs/_build/html
+
+  deploy:
+    runs-on: ubuntu-latest
+    needs: build-docs
+    permissions:
+      contents: read
+      packages: write
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v3
+
+    - name: Download docs
+      uses: actions/download-artifact@v3
+      with:
+        name: html-docs
+        path: html-docs
+
+    - name: Extract metadata (tags, labels) for Docker
+      id: meta
+      uses: docker/metadata-action@v4
+      with:
+        images: |
+          ghcr.io/ifilot/pydft-docs-nginx
+
+    - name: Log in to the Container registry
+      uses: docker/login-action@v2
+      with:
+        registry: ghcr.io
+        username: ${{ github.actor }}
+        password: ${{ secrets.GITHUB_TOKEN }}
+
+    - name: Build and push Docker images
+      uses: docker/build-push-action@v4
+      with:
+        context: .
+        file: doc.Dockerfile
+        push: true
+        tags: ${{ steps.meta.outputs.tags }}
+        labels: ${{ steps.meta.outputs.labels }}

.gitignore

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+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+share/python-wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+MANIFEST
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.nox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*.cover
+*.py,cover
+.hypothesis/
+.pytest_cache/
+cover/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+db.sqlite3
+db.sqlite3-journal
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+.pybuilder/
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# IPython
+profile_default/
+ipython_config.py
+
+# pyenv
+#   For a library or package, you might want to ignore these files since the code is
+#   intended to run in multiple environments; otherwise, check them in:
+# .python-version
+
+# pipenv
+#   According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
+#   However, in case of collaboration, if having platform-specific dependencies or dependencies
+#   having no cross-platform support, pipenv may install dependencies that don't work, or not
+#   install all needed dependencies.
+#Pipfile.lock
+
+# PEP 582; used by e.g. github.com/David-OConnor/pyflow
+__pypackages__/
+
+# Celery stuff
+celerybeat-schedule
+celerybeat.pid
+
+# SageMath parsed files
+*.sage.py
+
+# Environments
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+
+# Spyder project settings
+.spyderproject
+.spyproject
+
+# Rope project settings
+.ropeproject
+
+# mkdocs documentation
+/site
+
+# mypy
+.mypy_cache/
+.dmypy.json
+dmypy.json
+
+# Pyre type checker
+.pyre/
+
+# pytype static type analyzer
+.pytype/
+
+# Cython debug symbols
+cython_debug/
+*.xyz
+
+# Spynx documentation
+docs/build/*
+
+# build folder
+build/*
+dist/*
+wheelhouse/*
+test.py
+nose_debug
+anaconda-upload/*.tar.bz2
+!pydft/molecules/*.xyz
+.vscode