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mesonepigrecomesonepigreco
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Added the meson
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‎meson.build‎

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project('tdscha',
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['c'],
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version: '1.5.0',
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license: 'GPL',
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meson_version: '>= 1.1.0', # <- set min version of meson.
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default_options : [
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'warning_level=1',
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'buildtype=release',
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'c_args=-O2'
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]
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)
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# --- Compilation options ---
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use_mkl = get_option('use_mkl')
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# --- System and Python Dependencies ---
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# Find the necessary installations
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py = import('python').find_installation(pure: false)
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py_dep = py.dependency()
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cc = meson.get_compiler('c')
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# Additional dependencies
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# The LAPACK and BLAS libraries are essential for Fortran matrix operations.
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#lapack_dep = dependency('lapack')
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#blas_dep = dependency('blas')
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openblas_dep = dependency('openblas', required: false)
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if use_mkl
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mkl_dep = dependency('mkl', required: true)
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blas_dep = mkl_dep
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lapack_dep = mkl_dep
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else
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lapack_dep = dependency('lapack', required: true)
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blas_dep = dependency('blas', required: true)
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endif
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# The openmp dependency is necessary
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openmp_dep = dependency('openmp', required: true)
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# --- MPI Detection ---
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# This overrides the logic in os.environ["MPICC"] and os.popen("%s -show" % mpicc).
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# Meson has a built-in MPI module.
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mpi_args = []
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mpi_link_args = []
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mpi_compile_args = []
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has_mpi = false
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# Attempts to find the MPI dependency.
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# You can specify a specific MPI compiler with the 'mpi_compiler' parameter
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# or, if you want, a specific Fortran compiler with 'mpi_fortran_compiler'.
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# For OpenMPI, IntelMPI, MPICH, etc., Meson usually finds it automatically.
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#mpi_dep = dependency('mpi', required: false, language: ['c', 'fortran'])
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mpi_dep = dependency('mpi', required: false)
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if mpi_dep.found()
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message('MPI environment detected correctly.')
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has_mpi = true
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# Meson handles adding appropriate flags. We just add the define.
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# If you need specific MPI flags beyond what Meson adds automatically,
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# you can get them via mpi_dep.get_compile_args() and mpi_dep.get_link_args()
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# and add them to extra_compile_args/extra_link_args.
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mpi_compile_args += ['-D_MPI']
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else
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# Here you can add warning logic if MPI is not found.
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# Meson prints a warning if required: true and it is not found.
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# For required: false, you can print your own warning.
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warning('No MPI compiler found, please ensure MPI is installed and configured.')
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warning('If you wish to activate MPI acceleration, consider setting MPICC environment variable or providing Meson with appropriate flags.')
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endif
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# --- NUMPY CONFIGURATION ---
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# Gets the path to the NumPy and f2py header directories using the Python command
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incdir_numpy = run_command(py,
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['-c', 'import numpy; print(numpy.get_include())'],
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check : true
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).stdout().strip()
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# f2py also requires the fortranobject.h header
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incdir_f2py = run_command(py,
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['-c', 'import numpy.f2py; print(numpy.f2py.get_include())'],
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check : true
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).stdout().strip()
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inc_np = include_directories(incdir_numpy, incdir_f2py)
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np_dep = declare_dependency(include_directories: inc_np)
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# --- END OF NUMPY CONFIGURATION ---
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if openblas_dep.found()
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message('openblas environment detected correctly.')
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list_dep = [py_dep, mpi_dep, openblas_dep, lapack_dep, blas_dep]
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else
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warning('No openblas found.')
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list_dep = [py_dep, mpi_dep, lapack_dep, blas_dep]
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endif
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# --- Definition of each Python extension (Fortran) ---
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# 'symph' extension
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# Compilation of the Fortran module: symph
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sources_cfiles = ['CModules/odd_corr_module.c', 'CModules/LanczosFunctions.c']
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py.extension_module('sscha_HP_odd',
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sources_cfiles,
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include_directories: inc_np,
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dependencies: list_dep,
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# link_args: ['-L' + py.get_install_dir() / 'numpy' / 'f2py' / 'src' / 'fortranobject.c', '-lfortranobject'],
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install: true
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)
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# --- Installation of the 'cellconstructor' Python package ---
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#install_data(
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# 'cellconstructor/__init__.py', 'cellconstructor/AnharmonicForceFields.py', 'cellconstructor/calculators.py',
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# 'cellconstructor/Methods.py', 'cellconstructor/Phonons.py', 'cellconstructor/Spectral.py',
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# 'cellconstructor/ThermalConductivity.py', 'cellconstructor/Units.py', 'cellconstructor/Bands.py',
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# 'cellconstructor/ForceTensor.py', 'cellconstructor/Manipulate.py', 'cellconstructor/Moro_object.py',
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# 'cellconstructor/Settings.py', 'cellconstructor/Structure.py', 'cellconstructor/symmetries.py',
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# 'cellconstructor/Timer.py',
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# install_dir: py.get_install_dir() / 'cellconstructor',
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#)
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py.install_sources(
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[
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'Modules/__init__.py',
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'Modules/DynamicalLanczos.py',
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'Modules/Dynamical.py',
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'Modules/Parallel.py',
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'Modules/Perturbations.py',
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'Modules/StaticHessian.py',
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'Modules/tdscha_core.jl',
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'Modules/Tools.py'
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],
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subdir: 'tdscha'
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)
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install_data(
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'Modules/tdscha_core.jl',
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install_dir: py.get_install_dir() / 'Modules'
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)
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# --- Installation of executable scripts ---
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py.install_sources([
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'scripts/plot_hessian_convergence.py',
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'scripts/tdscha-convergence-analysis.py',
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'scripts/tdscha-output2abc.py',
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'scripts/tdscha-plot.py'
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])
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# Set the tests by pytest.
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pytest_exe = find_program('pytest', required: false)
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if pytest_exe.found()
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test('pytest', pytest_exe,
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args : ['-v'],
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workdir : meson.project_source_root()
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)
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else
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message('pytest not found; pytest tests are skipped.')
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endif

‎meson.options‎

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# meson.options
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option('use_mkl', type: 'boolean', value: false,
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description: 'Use Intel Math Kernel Library (MKL) for BLAS/LAPACK')

‎pyproject.toml‎

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# pyproject.toml
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[build-system]
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# Declare the build backends and their dependencies that pip needs to build the project.
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# 'meson-python' is the backend that translates pip calls to Meson.
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# 'meson' is the actual build tool.
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# 'ninja' is the low-level build system that Meson uses by default for rapid compilation.
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requires = ["meson-python>=0.13.0", "meson>=1.1.0", "ninja>=1.10", "meson-python", "numpy>=1.20.0"]
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build-backend = "mesonpy"
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[project]
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# Project metadata, which was previously in the `setup()` call of setup.py.
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name = "tdscha"
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version = "1.5.0" # Make sure this version matches meson.build
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description = "Time Dependent Self Consistent Harmonic Approximation"
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authors = [{name = "Lorenzo Monacelli"}]
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readme = "README.md"
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requires-python = ">=3.8" # The minimum version of Python supported by your project
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license = { text = "GPL" }
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keywords = [ # Optional keywords to describe your package
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"crystallography",
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"phonons",
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"materials science",
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"quantum espresso",
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"ab initio"
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]
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# Project runtime dependencies.
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# These are the dependencies that will be installed when someone runs `pip install cellconstructor`.
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dependencies = [
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"numpy",
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"ase",
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"scipy",
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"cellconstructor",
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"python-sscha"
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# If any of your Python extensions had an *additional* dependency
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# other than numpy, ase, or scipy (and not a system library like BLAS/LAPACK),
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# it would go here.
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]
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[project.urls]
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Homepage = "https://sscha.eu/"
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Repository = "https://github.com/SSCHAcode/tdscha" # Puede ser el mismo que Homepage
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# Documentation = "https://documentacion.readthedocs.io/"
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Issues = "https://github.com/SSCHAcode/tdscha/issues"
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# --- Meson-python specific configuration (Optional but useful) ---
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[tool.meson-python]
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# Here you can pass options to Meson that control the build process.
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# For example, to enable debugging or specify a different installation path.
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# By default, meson-python takes care of using the virtual environment if it exists.
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# build-args = ["-Dbuildtype=debug"] # Uncomment for a debug build
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# setup-args = ["--prefix=/opt/cellconstructor"] # For a non-standard installation

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