qupled 1.3.2__tar.gz → 1.3.3__tar.gz

{qupled-1.3.2 → qupled-1.3.3}/.github/workflows/build-macos-wheels.yml

@@ -4,9 +4,19 @@ on:
   workflow_call:
 
 jobs:
-  build-macos-wheels-arm64:
-    name: Build macOS arm64 wheels
-    runs-on: macos-latest
+  build-macos-wheels:
+    name: Build macOS wheels (${{ matrix.arch }})
+    strategy:
+      matrix:
+        include:
+          - arch: arm64
+            runner: macos-latest
+            deployment_target: "14.0"
+          - arch: x86_64
+            runner: macos-13
+            deployment_target: "13.0"
+
+    runs-on: ${{ matrix.runner }}
 
     steps:
       - name: Checkout source code
@@ -35,11 +45,11 @@ jobs:
         run: cibuildwheel --output-dir wheelhouse
         env:
           CIBW_PLATFORM: macos
-          CIBW_ARCHS_MACOS: arm64
-          MACOSX_DEPLOYMENT_TARGET: "14.0"
+          CIBW_ARCHS_MACOS: ${{ matrix.arch }}
+          MACOSX_DEPLOYMENT_TARGET: ${{ matrix.deployment_target }}
 
       - name: Upload built wheels
         uses: actions/upload-artifact@v4
         with:
-          name: wheels-macos-arm64
+          name: wheels-macos-${{ matrix.arch }}
           path: wheelhouse/*.whl

{qupled-1.3.2 → qupled-1.3.3}/.github/workflows/release.yml

@@ -44,6 +44,12 @@ jobs:
           name: wheels-linux-aarch64
           path: temp-linux-wheels-aarch64
 
+      - name: Download macos wheels (x86_64)
+        uses: actions/download-artifact@v4
+        with:
+          name: wheels-macos-x86_64
+          path: temp-macos-wheels-x86_64
+
       - name: Download macos wheels (arm64)
         uses: actions/download-artifact@v4
         with:
@@ -65,5 +71,5 @@ jobs:
           source .venv/bin/activate
           pip3 install --upgrade pip
           pip3 install twine
-          twine check dist/*
+          twine check dist/*  
           twine upload dist/* --non-interactive

{qupled-1.3.2 → qupled-1.3.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: qupled
-Version: 1.3.2
+Version: 1.3.3
 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

{qupled-1.3.2 → qupled-1.3.3}/docs/introduction.rst

@@ -51,25 +51,35 @@ This will also install all the python packages that are necessary for running th
 Install with MPI support
 ~~~~~~~~~~~~~~~~~~~~~~~~
 
-If you need to use qupled with MPI support, install the  :ref:`external_dependencies` and install the
-source distribution with the following command:
+If you need to use qupled with MPI support, first install the  :ref:`external_dependencies` and then run
 
 .. code-block:: console
 
-   pip install --no-binary=:all: qupled
+   USE_MPI=ON pip install --no-binary=:all: qupled
 
 
 Install from source
 ~~~~~~~~~~~~~~~~~~~
 
 If you want full control over your qupled installation, you can install it also directly from the source.
-Install the :ref:`external_dependencies` first, then clone the repository and run the following commands:
+Start by cloning the respository
 
 .. code-block:: console
 
    git clone https://github.com/fedluc/qupled.git
    cd qupled
+
+
+Then Install the :ref:`external_dependencies` with
+
+.. code-block:: console
+
    ./devtool install-deps
+
+and finally build, test and install qupled with 
+
+.. code-block:: console
+
    ./devtool build
    ./devtool test
    ./devtool install
@@ -80,13 +90,16 @@ External dependencies
 ~~~~~~~~~~~~~~~~~~~~~
 
 Installing qupled may require compiling some C++ code, depending on the platform and installation method.
-The following dependencies must be met before attempting to build the C++ part of qupled:
+The following dependencies must be met before attempting to build the C++ part of qupled
 
   - `CMake <https://cmake.org/download/>`_
-  - `fmt <https://github.com/fmtlib/fmt>`_
   - `GNU Scientific Library <https://www.gnu.org/software/gsl/>`_
   - `OpenMP <https://en.wikipedia.org/wiki/OpenMP>`_
-  - `Open-MPI <https://www.open-mpi.org/software/ompi/v5.0/>`_
+  - `SQLiteCpp <https://github.com/SRombauts/SQLiteCpp>`_
+  - `Open-MPI <https://www.open-mpi.org/software/ompi/v5.0/>`_ (only if you want MPI support)
+
+The installation of these dependencies can be done in different ways depending on the platform you are using.
+For example, on Ubuntu, Debian-based and macOS systems, you can use the following commands:
 
 **Ubuntu or Debian-based systems**
 

{qupled-1.3.2 → qupled-1.3.3}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "qupled"
-version = "v1.3.2"
+version = "v1.3.3"
 description = "qupled: a package to investigate quantum plasmas via the dielectric formalism"
 readme = "README.md"
 requires-python = ">=3.10, <3.14"

{qupled-1.3.2 → qupled-1.3.3}/setup.py

@@ -8,7 +8,7 @@ setup(
             name="qupled.native",
             source_dir="src/qupled/native/src",
             cmake_configure_options=[
-                f"-DUSE_MPI={os.environ.get('USE_MPI', 'ON')}",
+                f"-DUSE_MPI={os.environ.get('USE_MPI', 'OFF')}",
             ],
         )
     ],

qupled-1.3.3/src/qupled/native/include/format.hpp

@@ -0,0 +1,40 @@
+#ifndef FORMAT_HPP
+#define FORMAT_HPP
+
+/*
+ * Disclaimer:
+ * This header conditionally includes either {fmt} or std::format depending on
+ * the platform. This is necessary because macOS compilers do not fully support
+ * std::format introduced in C++20.
+ */
+
+#if defined(__APPLE__)
+#include <fmt/core.h>
+#else
+#include <format>
+#endif
+
+#include <string>
+#include <utility>
+
+namespace formatUtil {
+
+#if defined(__APPLE__)
+
+  template <typename... Args>
+  std::string format(fmt::format_string<Args...> fmt_str, Args &&...args) {
+    return fmt::format(fmt_str, std::forward<Args>(args)...);
+  }
+
+#else
+
+  template <typename... Args>
+  std::string format(std::format_string<Args...> fmt_str, Args &&...args) {
+    return std::format(fmt_str, std::forward<Args>(args)...);
+  }
+
+#endif
+
+} // namespace formatUtil
+
+#endif

{qupled-1.3.2 → qupled-1.3.3}/src/qupled/native/src/CMakeLists.txt

@@ -16,6 +16,17 @@ FetchContent_Declare(
 )
 FetchContent_MakeAvailable(pybind11)
 
+# Setup fmt (only for macOS)
+if(APPLE)
+  message(STATUS "Configuring fmt for macOS")
+  FetchContent_Declare(
+    fmt
+    GIT_REPOSITORY https://github.com/fmtlib/fmt.git
+    GIT_TAG 10.2.1
+  )
+  FetchContent_MakeAvailable(fmt)
+endif()
+
 # Setup MPI environment
 option(USE_MPI "Compile with MPI support" ON)
 if(USE_MPI)
@@ -74,9 +85,6 @@ target_include_directories(native PUBLIC
 )
 
 # Link external libraries
-if(USE_MPI)
-	target_link_libraries(native PUBLIC MPI::MPI_CXX)
-endif()
 target_link_libraries(native PUBLIC
 	OpenMP::OpenMP_CXX
 	GSL::gsl
@@ -84,6 +92,12 @@ target_link_libraries(native PUBLIC
 	SQLiteCpp
 	SQLite::SQLite3
 )
+if(USE_MPI)
+	target_link_libraries(native PUBLIC MPI::MPI_CXX)
+endif()
+if(APPLE)
+	target_link_libraries(native PUBLIC fmt::fmt)
+endif()
 
 # Install
 install(TARGETS native

{qupled-1.3.2 → qupled-1.3.3}/src/qupled/native/src/iet.cpp

@@ -1,7 +1,7 @@
 #include "iet.hpp"
+#include "format.hpp"
 #include "input.hpp"
 #include "mpi_util.hpp"
-#include <format>
 
 using namespace std;
 using namespace MPIUtil;
@@ -105,11 +105,12 @@ double IetUtil::BridgeFunction::ioi() const {
   const double b0 = 0.258 - 0.0612 * lnG + 0.0123 * lnG2 - 1.0 / Gamma;
   const double b1 = 0.0269 + 0.0318 * lnG + 0.00814 * lnG2;
   if (b0 / b1 <= 0.0 || Gamma < 5.25 || Gamma > 171.8) {
-    const string msg = format("The IET schemes cannot be applied "
-                              "to this state point because Gamma = {:.8f} "
-                              "falls outside the range of validty of the "
-                              "bridge function parameterization\n",
-                              Gamma);
+    const string msg =
+        formatUtil::format("The IET schemes cannot be applied "
+                           "to this state point because Gamma = {:.8f} "
+                           "falls outside the range of validty of the "
+                           "bridge function parameterization\n",
+                           Gamma);
     throwError(msg);
   }
   const double c1 = 0.498 - 0.280 * lnG + 0.0294 * lnG2;
@@ -170,11 +171,12 @@ double IetUtil::BridgeFunction::lct() const {
 double IetUtil::BridgeFunction::lctIntegrand(const double &r,
                                              const double &Gamma) const {
   if (Gamma < 5.0) {
-    const string msg = format("The IET schemes cannot be applied "
-                              "to this state point because Gamma = {:.3f} "
-                              "falls outside the range of validty of the "
-                              "bridge function parameterization\n",
-                              Gamma);
+    const string msg =
+        formatUtil::format("The IET schemes cannot be applied "
+                           "to this state point because Gamma = {:.3f} "
+                           "falls outside the range of validty of the "
+                           "bridge function parameterization\n",
+                           Gamma);
     throwError(msg);
   }
   const double Gamma1_6 = pow(Gamma, 1. / 6.);

{qupled-1.3.2 → qupled-1.3.3}/src/qupled/native/src/input.cpp

@@ -1,7 +1,7 @@
 #include "input.hpp"
 #include "mpi_util.hpp"
+#include <algorithm>
 #include <cmath>
-#include <format>
 
 using namespace std;
 using namespace MPIUtil;

{qupled-1.3.2 → qupled-1.3.3}/src/qupled/native/src/qstls.cpp

@@ -1,10 +1,10 @@
 #include "qstls.hpp"
+#include "format.hpp"
 #include "mpi_util.hpp"
 #include "numerics.hpp"
 #include "vector_util.hpp"
 #include <SQLiteCpp/SQLiteCpp.h>
 #include <cstring>
-#include <format>
 
 using namespace std;
 using namespace vecUtil;
@@ -19,7 +19,7 @@ using Itg2DParam = Integrator2D::Param;
 Qstls::Qstls(const std::shared_ptr<const QstlsInput> &in_, const bool verbose_)
     : Stls(in_, verbose_) {
   // Set name for the fixed adr output file
-  adrFixedDatabaseName = format("{}", in().getTheory());
+  adrFixedDatabaseName = formatUtil::format("{}", in().getTheory());
   // Allocate arrays
   const size_t nx = wvg.size();
   const size_t nl = in().getNMatsubara();
@@ -107,16 +107,16 @@ void Qstls::writeAdrFixed(const Vector3D &res, const string &name) const {
     SQLite::Database db(dbInfo.name,
                         SQLite::OPEN_READWRITE | SQLite::OPEN_CREATE);
     // Create table if it doesn't exist
-    const string createTable = format(QstlsUtil::SQL_CREATE_TABLE,
-                                      QstlsUtil::SQL_TABLE_NAME,
-                                      dbInfo.runTableName);
+    const string createTable = formatUtil::format(QstlsUtil::SQL_CREATE_TABLE,
+                                                  QstlsUtil::SQL_TABLE_NAME,
+                                                  dbInfo.runTableName);
     db.exec(createTable);
     // Prepare binary data
     const void *adrData = static_cast<const void *>(res.data());
     const int adrSize = static_cast<int>(res.size() * sizeof(double));
     // Insert data
     const string insert =
-        format(QstlsUtil::SQL_INSERT, QstlsUtil::SQL_TABLE_NAME);
+        formatUtil::format(QstlsUtil::SQL_INSERT, QstlsUtil::SQL_TABLE_NAME);
     SQLite::Statement statement(db, insert);
     statement.bind(1, dbInfo.runId);
     statement.bind(2, name);
@@ -132,7 +132,7 @@ void Qstls::readAdrFixed(Vector3D &res, const string &name, int runId) const {
     DatabaseInfo dbInfo = in().getDatabaseInfo();
     SQLite::Database db(dbInfo.name, SQLite::OPEN_READONLY);
     const string select =
-        format(QstlsUtil::SQL_SELECT, QstlsUtil::SQL_TABLE_NAME);
+        formatUtil::format(QstlsUtil::SQL_SELECT, QstlsUtil::SQL_TABLE_NAME);
     SQLite::Statement statement(db, select);
     statement.bind(1, runId);
     statement.bind(2, name);
@@ -140,9 +140,10 @@ void Qstls::readAdrFixed(Vector3D &res, const string &name, int runId) const {
       const void *adrData = statement.getColumn(0).getBlob();
       int adrBytes = statement.getColumn(0).getBytes();
       if (static_cast<size_t>(adrBytes) != res.size() * sizeof(double)) {
-        throwError(format("Size mismatch: expected {} bytes, got {} bytes",
-                          res.size() * sizeof(double),
-                          adrBytes));
+        throwError(
+            formatUtil::format("Size mismatch: expected {} bytes, got {} bytes",
+                               res.size() * sizeof(double),
+                               adrBytes));
       }
       memcpy(res.data(), adrData, adrBytes);
     }

{qupled-1.3.2 → qupled-1.3.3}/src/qupled/native/src/qstlsiet.cpp

@@ -1,4 +1,5 @@
 #include "qstlsiet.hpp"
+#include "format.hpp"
 #include "input.hpp"
 #include "mpi_util.hpp"
 #include "numerics.hpp"
@@ -6,7 +7,6 @@
 #include "vector_util.hpp"
 #include <SQLiteCpp/SQLiteCpp.h>
 #include <filesystem>
-#include <format>
 #include <numeric>
 
 using namespace std;
@@ -75,7 +75,7 @@ void QstlsIet::computeLfc() {
     shared_ptr<Integrator2D> itgPrivate =
         make_shared<Integrator2D>(in().getIntError());
     Vector3D adrFixedPrivate(nl, nx, nx);
-    const string name = format("{}_{:d}", in().getTheory(), i);
+    const string name = formatUtil::format("{}_{:d}", in().getTheory(), i);
     const int runId = (in().getFixedRunId() != DEFAULT_INT)
                           ? in().getFixedRunId()
                           : in().getDatabaseInfo().runId;
@@ -124,7 +124,7 @@ void QstlsIet::computeAdrFixed() {
     gatherLoopData(res.data(), loopData, nx * nx);
     if (isRoot()) {
       const size_t idx = distance(wvg.begin(), find(wvg.begin(), wvg.end(), x));
-      const string name = format("{}_{:d}", in().getTheory(), idx);
+      const string name = formatUtil::format("{}_{:d}", in().getTheory(), idx);
       writeAdrFixed(res, name);
     }
   }

{qupled-1.3.2 → qupled-1.3.3}/src/qupled/native/src/qvsstls.cpp

@@ -1,11 +1,11 @@
 #include "qvsstls.hpp"
+#include "format.hpp"
 #include "input.hpp"
 #include "mpi_util.hpp"
 #include "numerics.hpp"
 #include "thermo_util.hpp"
 #include "vector_util.hpp"
 #include <filesystem>
-#include <format>
 
 using namespace std;
 using namespace vecUtil;
@@ -173,9 +173,15 @@ QstlsCSR::QstlsCSR(const std::shared_ptr<const QVSStlsInput> &in_)
 void QstlsCSR::init() {
   const string &theory = inRpa().getTheory();
   switch (lfcTheta.type) {
-  case CENTERED: adrFixedDatabaseName = format("{}_THETA", theory); break;
-  case FORWARD: adrFixedDatabaseName = format("{}_THETA_DOWN", theory); break;
-  case BACKWARD: adrFixedDatabaseName = format("{}_THETA_UP", theory); break;
+  case CENTERED:
+    adrFixedDatabaseName = formatUtil::format("{}_THETA", theory);
+    break;
+  case FORWARD:
+    adrFixedDatabaseName = formatUtil::format("{}_THETA_DOWN", theory);
+    break;
+  case BACKWARD:
+    adrFixedDatabaseName = formatUtil::format("{}_THETA_UP", theory);
+    break;
   }
   Qstls::init();
 }

{qupled-1.3.2 → qupled-1.3.3}/src/qupled/native/src/stls.cpp

@@ -1,10 +1,10 @@
 #include "stls.hpp"
+#include "format.hpp"
 #include "input.hpp"
 #include "mpi_util.hpp"
 #include "numerics.hpp"
 #include "vector_util.hpp"
 #include <SQLiteCpp/SQLiteCpp.h>
-#include <format>
 #include <sstream>
 
 using namespace std;
@@ -52,9 +52,9 @@ void Stls::computeStructuralProperties() {
     // End timing
     double toc = timer();
     // Print diagnostic
-    println(format("--- iteration {:d} ---", counter));
-    println(format("Elapsed time: {:.3f} seconds", toc - tic));
-    println(format("Residual error: {:.5e}", err));
+    println(formatUtil::format("--- iteration {:d} ---", counter));
+    println(formatUtil::format("Elapsed time: {:.3f} seconds", toc - tic));
+    println(formatUtil::format("Residual error: {:.5e}", err));
     fflush(stdout);
   }
 }

{qupled-1.3.2 → qupled-1.3.3}/src/qupled/native/src/stlsiet.cpp

@@ -1,6 +1,6 @@
 #include "stlsiet.hpp"
+#include "format.hpp"
 #include "mpi_util.hpp"
-#include <format>
 
 using namespace std;
 using namespace MPIUtil;

{qupled-1.3.2 → qupled-1.3.3}/src/qupled/native/src/vsbase.cpp

@@ -1,9 +1,9 @@
 #include "vsbase.hpp"
+#include "format.hpp"
 #include "input.hpp"
 #include "numerics.hpp"
 #include "thermo_util.hpp"
 #include "vector_util.hpp"
-#include <format>
 
 using namespace std;
 
@@ -41,7 +41,7 @@ void VSBase::doIterations() {
   SecantSolver rsol(in().getErrMinAlpha(), in().getNIterAlpha());
   rsol.solve(func, in().getAlphaGuess());
   alpha = rsol.getSolution();
-  println(format("Free parameter = {:.5f}", alpha));
+  println(formatUtil::format("Free parameter = {:.5f}", alpha));
   updateSolution();
 }
 
@@ -398,10 +398,10 @@ void StructPropBase::doIterations() {
     }
     counter++;
   }
-  println(format("Alpha = {:.5e}, Residual error "
-                 "(structural properties) = {:.5e}",
-                 csr[RS_THETA]->getAlpha(),
-                 err));
+  println(formatUtil::format("Alpha = {:.5e}, Residual error "
+                             "(structural properties) = {:.5e}",
+                             csr[RS_THETA]->getAlpha(),
+                             err));
 }
 
 void StructPropBase::setAlpha(const double &alpha) {

{qupled-1.3.2 → qupled-1.3.3}/src/qupled/native/src/vsstls.cpp

@@ -3,7 +3,6 @@
 #include "numerics.hpp"
 #include "thermo_util.hpp"
 #include "vector_util.hpp"
-#include <format>
 
 using namespace std;
 

{qupled-1.3.2 → qupled-1.3.3}/src/qupled.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: qupled
-Version: 1.3.2
+Version: 1.3.3
 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

{qupled-1.3.2 → qupled-1.3.3}/src/qupled.egg-info/SOURCES.txt

@@ -66,6 +66,7 @@ src/qupled/native/include/chemical_potential.hpp
 src/qupled/native/include/database.hpp
 src/qupled/native/include/dual.hpp
 src/qupled/native/include/esa.hpp
+src/qupled/native/include/format.hpp
 src/qupled/native/include/free_energy.hpp
 src/qupled/native/include/hf.hpp
 src/qupled/native/include/iet.hpp