qupled 1.1.0__tar.gz → 1.3.0__tar.gz

qupled-1.1.0/.github/workflows/build-and-test-base.yml → qupled-1.3.0/.github/workflows/build-and-test.yml

@@ -1,15 +1,12 @@
 name: Build & Test
 
 on:
-  workflow_call:
-    inputs:
-      upload-artifact:
-        required: true
-        type: string
-      build-version:
-        required: false
-        type: string
-        default: ""
+  push:
+    branches:
+      - master
+  pull_request:
+    branches:
+      - master
 
 env:
   PYTHON_VENV_ROOT: ${{ github.workspace }}/python-venv
@@ -30,11 +27,6 @@ jobs:
         ./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
@@ -46,11 +38,4 @@ jobs:
       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
+        ./devtool test

{qupled-1.1.0 → qupled-1.3.0}/.github/workflows/formatting.yml

@@ -2,6 +2,10 @@ name: Code Formatting
 
 on:
   push:
+    branches:
+      - '**'
+    tags-ignore:
+      - 'v*'
   pull_request:
 
 jobs:

qupled-1.3.0/.github/workflows/release.yml

@@ -0,0 +1,117 @@
+name: Release
+
+on:
+  push:
+    tags:
+      - 'v*'
+
+jobs:
+  build-sdist:
+    name: Build source distribution
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout source code
+        uses: actions/checkout@v4
+
+      - name: Set build version
+        run: ./devtool update-version ${{ github.ref_name }}
+
+      - name: Build sdist
+        run: |
+          python3 -m venv .venv
+          source .venv/bin/activate
+          pip install build
+          python -m build --sdist --outdir dist
+
+      - name: Upload sdist
+        uses: actions/upload-artifact@v4
+        with:
+          name: sdist
+          path: dist/*.tar.gz
+
+  build-wheels:
+    name: Build ${{ matrix.arch }} wheels
+    runs-on: ubuntu-latest
+    needs: build-sdist
+
+    strategy:
+      matrix:
+        arch: [x86_64] # add also aarch64
+
+    steps:
+      - name: Checkout source code
+        uses: actions/checkout@v4
+
+      - name: Set build version
+        run: ./devtool update-version ${{ github.ref_name }}
+
+      - name: Set up QEMU (for aarch64 emulation)
+        if: matrix.arch == 'aarch64'
+        uses: docker/setup-qemu-action@v3
+
+      - name: Authenticate with GHCR
+        run: echo "${{ secrets.GITHUB_TOKEN }}" | docker login ghcr.io -u ${{ github.actor }} --password-stdin
+
+      - name: Pull correct manylinux image
+        run: |
+          docker pull --platform linux/${{ matrix.arch }} ghcr.io/fedluc/qupled/qupled_manylinux_${{ matrix.arch }}
+
+      - name: Build wheels using cibuildwheel
+        uses: pypa/cibuildwheel@v2.16.5
+        with:
+          output-dir: wheelhouse
+        env:
+          CIBW_PLATFORM: linux
+          CIBW_ARCHS: ${{ matrix.arch }}
+          CIBW_CONTAINER_PLATFORM: linux/${{ matrix.arch }}
+
+      - name: Upload built wheels
+        uses: actions/upload-artifact@v4
+        with:
+          name: wheels-${{ matrix.arch }}
+          path: wheelhouse/*.whl
+
+  publish:
+    name: Publish to PyPI
+    runs-on: ubuntu-latest
+    needs: [build-sdist, build-wheels]
+
+    steps:
+      - name: Prepare dist folder
+        run: mkdir -p dist
+
+      - name: Download sdist
+        uses: actions/download-artifact@v4
+        with:
+          name: sdist
+          path: temp-sdist
+
+      - name: Download wheels (x86_64)
+        uses: actions/download-artifact@v4
+        with:
+          name: wheels-x86_64
+          path: temp-wheels-x86_64
+
+      # - name: Download wheels (aarch64)
+      #   uses: actions/download-artifact@v4
+      #   with:
+      #     name: wheels-aarch64
+      #     path: temp-wheels-aarch64
+
+      - name: Move all files to dist/
+        run: |
+          mv temp-sdist/* dist/ || true
+          mv temp-wheels-*/* dist/ || true
+
+      - name: Publish to PyPI
+        env:
+          TWINE_USERNAME: __token__
+          TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }}
+        run: |
+          python3 -m venv .venv
+          source .venv/bin/activate
+          pip3 install --upgrade pip
+          pip3 install twine
+          twine check dist/*
+          twine upload dist/* --non-interactive

{qupled-1.1.0 → qupled-1.3.0}/.gitignore

@@ -10,4 +10,5 @@ Makefile
 dist
 dist-native-only
 docs/_build
-qupled.egg-info
+qupled.egg-info
+wheelhouse

{qupled-1.1.0 → qupled-1.3.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: qupled
-Version: 1.1.0
+Version: 1.3.0
 Summary: qupled: a package to investigate quantum plasmas via the dielectric formalism
 Author-email: Federico Lucco Castello <federico.luccocastello@gmail.com>
 License-Expression: GPL-3.0-or-later
@@ -60,6 +60,9 @@ More detailed information on the package together with a list of examples is ava
 Qupled has been used in the following publications:
 
 <ol>
+  <li>
+   <a href="https://onlinelibrary.wiley.com/doi/10.1002/ctpp.70014">Tolias, P., Kalkavouras, F., Dornheim, T.  &#38; Lucco Castello, F. (2025). Dynamic Properties of the Warm Dense Uniform Electron Gas With the qSTLS Dielectric Scheme. <i>Contributions to Plasma Physics</i>, 0:e70014</a>
+  </li>
   <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>

{qupled-1.1.0 → qupled-1.3.0}/README.md

@@ -30,6 +30,9 @@ More detailed information on the package together with a list of examples is ava
 Qupled has been used in the following publications:
 
 <ol>
+  <li>
+   <a href="https://onlinelibrary.wiley.com/doi/10.1002/ctpp.70014">Tolias, P., Kalkavouras, F., Dornheim, T.  &#38; Lucco Castello, F. (2025). Dynamic Properties of the Warm Dense Uniform Electron Gas With the qSTLS Dielectric Scheme. <i>Contributions to Plasma Physics</i>, 0:e70014</a>
+  </li>
   <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>

{qupled-1.1.0 → qupled-1.3.0}/dev/requirements-apt.txt

@@ -1,10 +1,8 @@
 clang-format
 cmake
-libboost-all-dev
 libopenmpi-dev
 libgsl-dev
 libomp-dev
-libfmt-dev
 python3-dev
 libsqlite3-dev
 libsqlitecpp-dev

{qupled-1.1.0 → qupled-1.3.0}/dev/requirements-brew.txt

@@ -3,7 +3,5 @@ brew "cmake"
 brew "gsl"
 brew "libomp"
 brew "open-mpi"
-brew "fmt"
-brew "boost-python3"
 brew "sqlite"
 brew "sqlitecpp"

{qupled-1.1.0 → qupled-1.3.0}/dev/requirements-pip.txt

@@ -1,5 +1,6 @@
 black
 build
+cibuildwheel
 pytest
 pytest-mock
 setuptools

{qupled-1.1.0 → qupled-1.3.0}/docs/introduction.rst

@@ -56,13 +56,13 @@ For linux distributions all these dependencies can be installed with
 
 .. code-block:: console
 
-   sudo apt-get install -y cmake libboost-all-dev libopenmpi-dev libgsl-dev libomp-dev libfmt-dev python3-dev libsqlite3-dev libsqlitecpp-dev
+   sudo apt-get install -y cmake libopenmpi-dev libgsl-dev libomp-dev python3-dev libsqlite3-dev libsqlitecpp-dev
 
 For macOS they can be installed directly from homebrew
 
 .. code-block:: console
 
-   brew install cmake gsl libomp openmpi fmt boost-python3 sqlite sqlitecpp
+   brew install cmake gsl libomp openmpi sqlite sqlitecpp
 
 Install with pip
 ~~~~~~~~~~~~~~~~
@@ -78,13 +78,13 @@ This will also install all the python packages that are necessary for running th
 Install from source
 ~~~~~~~~~~~~~~~~~~~
 
-Qupled and all its python dependencies can also be installed from source by running
+Qupled and all its dependencies can also be installed from source by running
 
 .. code-block:: console
 
    git clone https://github.com/fedluc/qupled.git
    cd qupled
-   pip install -r dev/requirements.txt
+   ./devtool install-deps
    ./devtool build
    ./devtool test
    ./devtool install

{qupled-1.1.0 → qupled-1.3.0}/docs/qupled.rst

@@ -56,7 +56,7 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.rpa.Rpa
-    :inherited-members:
+    :show-inheritance:
     :members:
 
 .. autoclass:: qupled.rpa.Input	       
@@ -73,7 +73,7 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.stls.Stls
-    :inherited-members:
+    :show-inheritance:
     :members:
 
 .. autoclass:: qupled.stls.Input	       
@@ -98,7 +98,7 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.stlsiet.StlsIet
-    :inherited-members:
+    :show-inheritance:
     :members:
 
 .. autoclass:: qupled.stlsiet.Input	       
@@ -109,6 +109,10 @@ and written to the output database.
     :show-inheritance:
     :members:
 
+.. autoclass:: qupled.stlsiet.Guess
+    :members:
+    :exclude-members: to_native
+
 VSStls scheme
 ~~~~~~~~~~~~~
 
@@ -119,7 +123,7 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.vsstls.VSStls
-    :inherited-members:
+    :show-inheritance:
     :members:
     :exclude-members: get_free_energy_integrand
 
@@ -148,7 +152,7 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.esa.ESA
-    :inherited-members:
+    :show-inheritance:
     :members:
 
 .. autoclass:: qupled.esa.Input	       
@@ -168,21 +172,13 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.qstls.Qstls
-    :inherited-members:
+    :show-inheritance:
     :members:
     :exclude-members: find_fixed_adr_in_database
 
 .. autoclass:: qupled.qstls.Input	       
     :show-inheritance:
     :members:
-      
-.. autoclass:: qupled.qstls.Result
-    :show-inheritance:
-    :members:
-       
-.. autoclass:: qupled.qstls.Guess
-    :members:
-    :exclude-members: to_native
 
 Qstls-IET scheme
 ~~~~~~~~~~~~~~~~
@@ -195,17 +191,13 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.qstlsiet.QstlsIet
-    :inherited-members:
+    :show-inheritance:
     :members:
     :exclude-members: find_fixed_adr_in_database
 
 .. autoclass:: qupled.qstlsiet.Input	       
     :show-inheritance:
     :members:
-      
-.. autoclass:: qupled.qstlsiet.Result
-    :show-inheritance:
-    :members:
 
 QVSStls scheme
 ~~~~~~~~~~~~~~~~
@@ -216,17 +208,13 @@ called :obj:`qupled.qvsstls.Input`. After the solution is completed the results
 object :obj:`qupled.qvsstls.Result` and written to the output database.
 
 .. autoclass:: qupled.qvsstls.QVSStls
-    :inherited-members:
+    :show-inheritance:
     :members:
     :exclude-members: get_free_energy_integrand
 
 .. autoclass:: qupled.qvsstls.Input	       
     :show-inheritance:
     :members:
-      
-.. autoclass:: qupled.qvsstls.Result
-    :show-inheritance:
-    :members:
 
 Output database
 ---------------

{qupled-1.1.0 → qupled-1.3.0}/examples/docs/solve_quantum_schemes.py

@@ -12,6 +12,7 @@ inputs.threads = 16
 
 # Solve the QSTLS scheme
 scheme.compute(inputs)
+print(scheme.results.uint)
 
 # Define a QstlsIet object to solve the QSTLS-IET scheme
 scheme = qstlsiet.QstlsIet()

{qupled-1.1.0 → qupled-1.3.0}/examples/readme/create_cover.py

@@ -81,30 +81,28 @@ def create_one_svg_file(darkmode: bool, scheme: qstls.Qstls, error: np.array):
 
 def solve_qstls(guess_run_id: int):
     scheme = qstls.Qstls()
-    rs = 15.0
-    theta = 1.0
-    inputs = qstls.Input(rs, theta)
+    inputs = qstls.Input(coupling=15.0, degeneracy=1.0)
     inputs.mixing = 0.3
     inputs.resolution = 0.1
     inputs.cutoff = 10
     inputs.matsubara = 16
     inputs.threads = 16
     inputs.iterations = 0
-    adr_file = f"adr_fixed_theta{theta:.3f}_matsubara{inputs.matsubara}_QSTLS.bin"
     inputs.guess = (
         scheme.get_initial_guess(guess_run_id)
         if guess_run_id is not None
         else inputs.guess
     )
-    inputs.fixed = adr_file if os.path.exists(adr_file) else inputs.fixed
     scheme.compute(inputs)
     return scheme
 
 
 def plot_density_response(plt: plt, scheme: qstls.Qstls, settings: PlotSettings):
     results = scheme.results
-    results.idr[results.idr == 0.0] = 1.0
-    dr = np.divide(results.adr, results.idr)
+    inputs = scheme.inputs
+    wvg_squared = results.wvg[:, np.newaxis] ** 2
+    denominator = wvg_squared + inputs.coupling * (results.idr - results.adr)
+    dr = results.idr * wvg_squared / denominator
     plt.subplot(2, 2, 3)
     parameters = np.array([0, 1, 2, 3, 4])
     numParameters = parameters.size
@@ -124,7 +122,7 @@ def plot_density_response(plt: plt, scheme: qstls.Qstls, settings: PlotSettings)
     plt.xlim(0, settings.xlim)
     plt.xlabel("Wave-vector", fontsize=settings.labelsz)
     plt.title("Density response", fontsize=settings.labelsz, fontweight="bold")
-    plt.legend(fontsize=settings.ticksz, loc="lower right")
+    plt.legend(fontsize=settings.ticksz, loc="upper right")
     plt.xticks(fontsize=settings.ticksz)
     plt.yticks(fontsize=settings.ticksz)