qupled 1.0.0__tar.gz → 1.0.2__tar.gz

qupled-1.0.2/.clang-format

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qupled-1.0.2/.github/workflows/build-and-test-base.yml

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+name: Build & Test
+
+on:
+  workflow_call:
+    inputs:
+      upload-artifact:
+        required: true
+        type: string
+      build-version:
+        required: false
+        type: string
+        default: ""
+
+env:
+  PYTHON_VENV_ROOT: ${{ github.workspace }}/python-venv
+
+jobs:
+  build_and_test:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [macos-latest, ubuntu-latest]
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+
+    - name: Install dependencies
+      run: |
+        ./devtool install-deps
+        python3 -m venv ${PYTHON_VENV_ROOT}
+
+    - name: Set build version
+      if: ${{ inputs.build-version != '' }}
+      run: |
+        ./devtool update-version ${{ inputs.build-version }}
+
+    - name: Build
+      run: |
+        source ${PYTHON_VENV_ROOT}/bin/activate
+        pip3 install --upgrade pip
+        pip3 install build setuptools
+        ./devtool build
+
+    - name: Tests
+      run: |
+        source ${PYTHON_VENV_ROOT}/bin/activate
+        pip3 install tox
+        ./devtool test
+
+    - name: Upload artifact
+      if: ${{ success() && inputs.upload-artifact == 'true' }}
+      uses: actions/upload-artifact@v4
+      with:
+        name: qupled-${{ matrix.os }}
+        path: dist

qupled-1.0.2/.github/workflows/build-and-test.yml

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+name: Build & Test
+
+on:
+  push:
+  pull_request:
+    branches:
+      - master
+  
+jobs:
+  linux-MPI:
+    uses: ./.github/workflows/build-and-test-base.yml
+    with:
+      upload-artifact: false

qupled-1.0.2/.github/workflows/formatting.yml

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+name: Code Formatting
+
+on:
+  push:
+  pull_request:
+
+jobs:
+  format:
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v2
+        
+      - name: Set up Python
+        uses: actions/setup-python@v2
+        with:
+          python-version: '3.12'
+
+      - name: Install dependencies
+        run: |
+          pip3 install --upgrade pip
+          pip3 install black # Install Black for Python formatting
+          sudo apt update
+          sudo apt-get install clang-format
+
+      - name: Check Python formatting
+        run: black --check .
+          
+      - name: Check C++ formatting
+        run: | 
+          find . -name "*.cpp" | xargs clang-format --style=file --dry-run -Werror
+          find . -name "*.hpp" | xargs clang-format --style=file --dry-run -Werror

qupled-1.0.2/.github/workflows/release.yml

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+name: Release
+
+on:
+  push:
+    tags:
+      - 'v*'
+
+env:
+  PYTHON_VENV_ROOT: ${{ github.workspace }}/python-venv
+
+jobs:
+
+  build-and-test:
+    uses: ./.github/workflows/build-and-test-base.yml
+    with:
+      upload-artifact: true
+      build-version: ${GITHUB_REF#refs/tags/v}
+
+  publish:
+
+   runs-on: ubuntu-latest
+   needs: [build-and-test]
+
+   steps:
+
+   - name: Download linux package
+     uses: actions/download-artifact@v4
+     with:
+       name: qupled-ubuntu-latest
+       path: qupled-ubuntu-latest
+
+   - name: Set up Python environment
+     run: |
+       python3 -m venv ${PYTHON_VENV_ROOT}
+       source ${PYTHON_VENV_ROOT}/bin/activate
+       pip3 install --upgrade pip
+       pip3 install twine
+
+   - name: Publish to PyPI
+     env:
+       TWINE_USERNAME: __token__
+       TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }}
+     run: |
+       source ${PYTHON_VENV_ROOT}/bin/activate
+       twine upload --non-interactive qupled-ubuntu-latest/*.tar.gz

qupled-1.0.2/.gitignore

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+*~
+*#
+Makefile
+docs/_build
+*.DS_Store
+*__pycache__
+*.vscode
+.tox
+dist
+dist-native-only
+qupled.egg-info

qupled-1.0.2/.readthedocs.yaml

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+# Required
+version: 2
+
+# Set the version of Python and other tools you might need
+build:
+  os: ubuntu-22.04
+  tools:
+    python: "3.11"
+
+# Build documentation in the docs/ directory with Sphinx
+sphinx:
+   configuration: docs/conf.py
+
+# Optionally declare the Python requirements required to build your docs
+python:
+   install:
+   - requirements: docs/requirements.txt

qupled-1.0.2/MANIFEST.in

@@ -0,0 +1,3 @@
+include LICENSE
+include README.md
+recursive-include src/qupled/native *

qupled-1.0.2/PKG-INFO

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+Metadata-Version: 2.2
+Name: qupled
+Version: 1.0.2
+Summary: qupled: a package to investigate quantum plasmas via the dielectric formalism
+Author-email: Federico Lucco Castello <federico.luccocastello@gmail.com>
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Operating System :: MacOS
+Classifier: Operating System :: POSIX :: Linux
+Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
+Requires-Python: <3.14,>=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: matplotlib~=3.7
+Requires-Dist: numpy<2.0
+Requires-Dist: pandas~=2.0
+Requires-Dist: tables~=3.10
+Provides-Extra: testing
+Requires-Dist: pytest~=8.0; extra == "testing"
+Requires-Dist: pytest-mock~=3.12; extra == "testing"
+Provides-Extra: docs
+Requires-Dist: sphinx-rtd-theme~=2.0.0; extra == "docs"
+Requires-Dist: sphinxcontrib-applehelp~=2.0.0; extra == "docs"
+Requires-Dist: sphinxcontrib-devhelp~=2.0.0; extra == "docs"
+Requires-Dist: sphinxcontrib-htmlhelp~=2.1.0; extra == "docs"
+Requires-Dist: sphinxcontrib-jquery~=4.1; extra == "docs"
+Requires-Dist: sphinxcontrib-jsmath~=1.0.1; extra == "docs"
+Requires-Dist: sphinxcontrib-qthelp~=2.0.0; extra == "docs"
+Requires-Dist: sphinxcontrib-serializinghtml~=2.0.0; extra == "docs"
+
+# Qupled
+
+Qupled is a Python package designed for calculating the properties of quantum plasmas using the dielectric formalism. By combining a straightforward Python interface with the speed of C++, it allows for efficient and accurate computations of quantum plasma properties.
+
+![](https://github.com/fedluc/qupled/blob/master/examples/readme/qupled_animation_light.svg#gh-light-mode-only)
+![](https://github.com/fedluc/qupled/blob/master/examples/readme/qupled_animation_dark.svg#gh-dark-mode-only)
+
+## Status
+[![Build & Test](https://github.com/fedluc/qupled/actions/workflows/build-and-test.yml/badge.svg)](https://github.com/fedluc/qupled/actions/workflows/build-and-test.yml)
+[![Code Formatting](https://github.com/fedluc/qupled/actions/workflows/formatting.yml/badge.svg)](https://github.com/fedluc/qupled/actions/workflows/formatting.yml)
+![](https://readthedocs.org/projects/qupled/badge/?version=latest&style=flat)
+ 
+## Running 
+
+After [installation](https://qupled.readthedocs.io/en/latest/introduction.html#installing-qupled) qupled can be used as a regular Python package
+
+```python
+# Solve the stls dielectric scheme for coupling = 10 and degeneracy 1.0
+from qupled.classic import Stls
+inputs = Stls.Input(10.0, 1.0)
+Stls().compute(inputs)
+```
+
+## Documentation
+
+More detailed information on the package together with a list of examples is available in the [documentation](http://qupled.readthedocs.io/)
+
+## Publications
+
+Qupled has been used in the following publications:
+
+<ol>
+  <li>
+    <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.109.125134">Tolias, P., Lucco Castello, F., Kalkavouras, F., &#38; Dornheim, T. (2024). Revisiting the Vashishta-Singwi dielectric scheme for the warm dense uniform electron fluid. <i>Physical Review B</i>, <i>109</i>(12)</a>
+  </li>
+  <li>
+    <a href="https://pubs.aip.org/aip/jcp/article/158/14/141102/2877795/Quantum-version-of-the-integral-equation-theory">Tolias, P., Lucco Castello, F., &#38; Dornheim, T. (2023). Quantum version of the integral equation theory-based dielectric scheme for strongly coupled electron liquids. <i>The Journal of Chemical Physics</i>, <i>158</i>(14)</a>
+  </li>
+  <li>
+    <a href="https://iopscience.iop.org/article/10.1209/0295-5075/ac7166/meta">Lucco Castello, F., Tolias, P., &#38; Dornheim, T. (2022). Classical bridge functions in classical and quantum plasma liquids. <i>Europhysics Letters</i>, <i>138</i>(4)</a>
+  </li>
+  <li>
+    <a href="https://pubs.aip.org/aip/jcp/article/155/13/134115/353165/Integral-equation-theory-based-dielectric-scheme">Tolias, P., Lucco Castello, F., &#38; Dornheim, T. (2021). Integral equation theory based dielectric scheme for strongly coupled electron liquids. <i>The Journal of Chemical Physics</i>, <i>155</i>(13)</a>
+  </li>
+</ol>

qupled-1.0.2/README.md

@@ -0,0 +1,45 @@
+# Qupled
+
+Qupled is a Python package designed for calculating the properties of quantum plasmas using the dielectric formalism. By combining a straightforward Python interface with the speed of C++, it allows for efficient and accurate computations of quantum plasma properties.
+
+![](https://github.com/fedluc/qupled/blob/master/examples/readme/qupled_animation_light.svg#gh-light-mode-only)
+![](https://github.com/fedluc/qupled/blob/master/examples/readme/qupled_animation_dark.svg#gh-dark-mode-only)
+
+## Status
+[![Build & Test](https://github.com/fedluc/qupled/actions/workflows/build-and-test.yml/badge.svg)](https://github.com/fedluc/qupled/actions/workflows/build-and-test.yml)
+[![Code Formatting](https://github.com/fedluc/qupled/actions/workflows/formatting.yml/badge.svg)](https://github.com/fedluc/qupled/actions/workflows/formatting.yml)
+![](https://readthedocs.org/projects/qupled/badge/?version=latest&style=flat)
+ 
+## Running 
+
+After [installation](https://qupled.readthedocs.io/en/latest/introduction.html#installing-qupled) qupled can be used as a regular Python package
+
+```python
+# Solve the stls dielectric scheme for coupling = 10 and degeneracy 1.0
+from qupled.classic import Stls
+inputs = Stls.Input(10.0, 1.0)
+Stls().compute(inputs)
+```
+
+## Documentation
+
+More detailed information on the package together with a list of examples is available in the [documentation](http://qupled.readthedocs.io/)
+
+## Publications
+
+Qupled has been used in the following publications:
+
+<ol>
+  <li>
+    <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.109.125134">Tolias, P., Lucco Castello, F., Kalkavouras, F., &#38; Dornheim, T. (2024). Revisiting the Vashishta-Singwi dielectric scheme for the warm dense uniform electron fluid. <i>Physical Review B</i>, <i>109</i>(12)</a>
+  </li>
+  <li>
+    <a href="https://pubs.aip.org/aip/jcp/article/158/14/141102/2877795/Quantum-version-of-the-integral-equation-theory">Tolias, P., Lucco Castello, F., &#38; Dornheim, T. (2023). Quantum version of the integral equation theory-based dielectric scheme for strongly coupled electron liquids. <i>The Journal of Chemical Physics</i>, <i>158</i>(14)</a>
+  </li>
+  <li>
+    <a href="https://iopscience.iop.org/article/10.1209/0295-5075/ac7166/meta">Lucco Castello, F., Tolias, P., &#38; Dornheim, T. (2022). Classical bridge functions in classical and quantum plasma liquids. <i>Europhysics Letters</i>, <i>138</i>(4)</a>
+  </li>
+  <li>
+    <a href="https://pubs.aip.org/aip/jcp/article/155/13/134115/353165/Integral-equation-theory-based-dielectric-scheme">Tolias, P., Lucco Castello, F., &#38; Dornheim, T. (2021). Integral equation theory based dielectric scheme for strongly coupled electron liquids. <i>The Journal of Chemical Physics</i>, <i>155</i>(13)</a>
+  </li>
+</ol>