From 704de3e4d0ee1cb11113f46ee1834237fe29cc12 Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Fri, 13 Sep 2024 15:09:53 +0900 Subject: [PATCH] Set version 3.5.0 --- doc/changelog.md | 4 + doc/conf.py | 4 +- doc/index.md | 5 +- phono3py/version.py | 2 +- pyproject.toml | 2 +- setup-legacy.cfg | 7 - setup-legacy.py | 340 -------------------------------------------- 7 files changed, 9 insertions(+), 355 deletions(-) delete mode 100644 setup-legacy.cfg delete mode 100644 setup-legacy.py diff --git a/doc/changelog.md b/doc/changelog.md index b703de32..25cf858f 100644 --- a/doc/changelog.md +++ b/doc/changelog.md @@ -2,6 +2,10 @@ # Change Log +## Sep-13-2024: Version 3.5 + +- Maintenance release. + ## Aug-23-2024: Version 3.4 - Update for spglib v2.5 and for following the change in phonopy. diff --git a/doc/conf.py b/doc/conf.py index d091ca08..cb1804de 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -58,9 +58,9 @@ # built documents. # # The short X.Y version. -version = "3.4" +version = "3.5" # The full version, including alpha/beta/rc tags. -release = "3.4.0" +release = "3.5.0" # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. diff --git a/doc/index.md b/doc/index.md index 0ec63523..d7272258 100644 --- a/doc/index.md +++ b/doc/index.md @@ -30,11 +30,8 @@ Papers that may introduce phono3py: [JPCM.35.353001](https://iopscience.iop.org/article/10.1088/1361-648X/acd831) (open access) - -## Documentation - ```{toctree} -:maxdepth: 1 +:hidden: install workflow examples diff --git a/phono3py/version.py b/phono3py/version.py index cb1c9419..d6368a53 100644 --- a/phono3py/version.py +++ b/phono3py/version.py @@ -34,4 +34,4 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. -__version__ = "3.4.0" +__version__ = "3.5.0" diff --git a/pyproject.toml b/pyproject.toml index c9709b36..af837355 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -16,7 +16,7 @@ dependencies = [ "matplotlib>=2.2.2", "h5py>=3.0", "spglib>=2.3", - "phonopy>=2.27,<2.28", + "phonopy>=2.28,<2.29", ] license = { file = "LICENSE" } diff --git a/setup-legacy.cfg b/setup-legacy.cfg deleted file mode 100644 index 01d3497b..00000000 --- a/setup-legacy.cfg +++ /dev/null @@ -1,7 +0,0 @@ -[options] -package_dir= - =. -packages=find: - -[options.packages.find] -where=. diff --git a/setup-legacy.py b/setup-legacy.py deleted file mode 100644 index 1784f761..00000000 --- a/setup-legacy.py +++ /dev/null @@ -1,340 +0,0 @@ -"""Phono3py setup.py. - -Cmake handles automatic finding of library. -Custom settings should be written in site.cfg. - -To fully customize using site.cfg, -set PHONO3PY_USE_CMAKE=false to avoid running cmake. - -""" - -import os -import pathlib -import shutil -import subprocess - -import numpy -import setuptools - -if ( - "PHONO3PY_USE_CMAKE" in os.environ - and os.environ["PHONO3PY_USE_CMAKE"].lower() == "false" -): - use_cmake = False -else: - use_cmake = True - - -def _run_cmake(build_dir): - build_dir.mkdir() - args = [ - "cmake", - "-S", - ".", - "-B", - "_build", - "-DPHONONCALC=on", - "-DPHPHCALC=on", - "-DCMAKE_INSTALL_PREFIX=.", - ] - if ( - "PHPHCALC_USE_MTBLAS" in os.environ - and os.environ["PHPHCALC_USE_MTBLAS"].lower() == "true" - ): - args.append("-DPHPHCALC_USE_MTBLAS=on") - - # if "CONDA_PREFIX" in os.environ: - # args.append("-DUSE_CONDA_PATH=on") - # if "CC" in os.environ: - # args.append(f'-DCMAKE_C_COMPILER={os.environ["CC"]}') - - cmake_output = subprocess.check_output(args) - print(cmake_output.decode("utf-8")) - subprocess.check_call(["cmake", "--build", "_build", "-v"]) - return cmake_output - - -def _clean_cmake(build_dir): - if build_dir.exists(): - shutil.rmtree(build_dir) - - -def _get_params_from_site_cfg(): - """Read extra_compile_args and extra_link_args. - - Examples - -------- - # For macOS - extra_compile_args = -fopenmp=libomp - extra_link_args = -lomp -lopenblas - - # For linux - extra_compile_args = -fopenmp - extra_link_args = -lgomp -lopenblas -lpthread - - """ - params = { - "define_macros": [], - "extra_link_args": [], - "extra_compile_args": [], - "extra_objects": [], - "include_dirs": [], - } - use_mkl_lapacke = False - use_threaded_blas = False - - site_cfg_file = pathlib.Path.cwd() / "site.cfg" - if not site_cfg_file.exists(): - return params - - with open(site_cfg_file) as f: - lines = [line.strip().split("=", maxsplit=1) for line in f] - - for line in lines: - if len(line) < 2: - continue - key = line[0].strip() - val = line[1].strip() - if key not in params: - continue - if key == "define_macros": - pair = val.split(maxsplit=1) - if pair[1].lower() == "none": - pair[1] = None - params[key].append(tuple(pair)) - else: - if "mkl" in val: - use_mkl_lapacke = True - if "openblas" in val: - use_threaded_blas = True - params[key] += val.split() - - if use_mkl_lapacke: - params["define_macros"].append(("MKL_LAPACKE", None)) - if use_threaded_blas: - params["define_macros"].append(("MULTITHREADED_BLAS", None)) - if "THM_EPSILON" not in [macro[0] for macro in params["define_macros"]]: - params["define_macros"].append(("THM_EPSILON", "1e-10")) - - print("=============================================") - print("Parameters found in site.cfg") - for key, val in params.items(): - print(f"{key}: {val}") - print("=============================================") - return params - - -def _get_extensions(build_dir): - """Return python extension setting. - - User customization by site.cfg file - ----------------------------------- - See _get_params_from_site_cfg(). - - Automatic search using cmake - ---------------------------- - Invoked by environment variable unless PHONO3PY_USE_CMAKE=false. - - """ - params = _get_params_from_site_cfg() - extra_objects_ph3py = [] - extra_objects_phcalc = [] - - if not use_cmake or not shutil.which("cmake"): - print("** Setup without using cmake **") - sources_ph3py = [ - "c/_phono3py.c", - "c/bzgrid.c", - "c/collision_matrix.c", - "c/fc3.c", - "c/grgrid.c", - "c/imag_self_energy_with_g.c", - "c/interaction.c", - "c/isotope.c", - "c/lagrid.c", - "c/lapack_wrapper.c", - "c/phono3py.c", - "c/phonoc_utils.c", - "c/pp_collision.c", - "c/real_self_energy.c", - "c/real_to_reciprocal.c", - "c/reciprocal_to_normal.c", - "c/snf3x3.c", - "c/tetrahedron_method.c", - "c/triplet.c", - "c/triplet_grid.c", - "c/triplet_iw.c", - ] - sources_phcalc = [ - "c/_phononcalc.c", - "c/dynmat.c", - "c/lapack_wrapper.c", - "c/phonon.c", - "c/phononcalc.c", - ] - else: - print("** Setup using cmake **") - use_mkl_lapacke = False - found_extra_link_args = [] - found_extra_compile_args = [] - sources_ph3py = ["c/_phono3py.c"] - sources_phcalc = ["c/_phononcalc.c"] - cmake_output = _run_cmake(build_dir) - found_flags = {} - found_libs = {} - for line in cmake_output.decode("utf-8").split("\n"): - for key in ["BLAS", "LAPACK", "OpenMP"]: - if f"{key} libs" in line and len(line.split()) > 3: - found_libs[key] = line.split()[3].split(";") - if f"{key} flags" in line and len(line.split()) > 3: - found_flags[key] = line.split()[3].split(";") - for _, value in found_libs.items(): - found_extra_link_args += value - for element in value: - if "libmkl" in element: - use_mkl_lapacke = True - for _, value in found_flags.items(): - found_extra_compile_args += value - if use_mkl_lapacke: - params["define_macros"].append(("MKL_LAPACKE", None)) - - libph3py = list((pathlib.Path.cwd() / "_build").glob("*ph3py.*")) - if libph3py: - print("=============================================") - print(f"Phono3py library: {libph3py[0]}") - print("=============================================") - extra_objects_ph3py += [str(libph3py[0])] - - libphcalc = list((pathlib.Path.cwd() / "_build").glob("*phcalc.*")) - if libphcalc: - print("=============================================") - print(f"Phonon library: {libphcalc[0]}") - print("=============================================") - extra_objects_phcalc += [str(libphcalc[0])] - - params["extra_link_args"] += found_extra_link_args - params["extra_compile_args"] += found_extra_compile_args - - print("=============================================") - print("Parameters found by cmake") - print("extra_compile_args: ", found_extra_compile_args) - print("extra_link_args: ", found_extra_link_args) - print("define_macros: ", params["define_macros"]) - print("=============================================") - print() - - extensions = [] - params["define_macros"].append(("NPY_NO_DEPRECATED_API", "NPY_1_7_API_VERSION")) - params["include_dirs"] += ["c", numpy.get_include()] - - extensions.append( - setuptools.Extension( - "phono3py._phono3py", - sources=sources_ph3py, - extra_link_args=params["extra_link_args"], - include_dirs=params["include_dirs"], - extra_compile_args=params["extra_compile_args"], - extra_objects=params["extra_objects"] + extra_objects_ph3py, - define_macros=params["define_macros"], - ) - ) - - extensions.append( - setuptools.Extension( - "phono3py._phononcalc", - sources=sources_phcalc, - extra_link_args=params["extra_link_args"], - include_dirs=params["include_dirs"], - extra_compile_args=params["extra_compile_args"], - extra_objects=params["extra_objects"] + extra_objects_phcalc, - define_macros=params["define_macros"], - ) - ) - return extensions - - -def _get_version() -> str: - git_num = None - version_nums = [None, None, None] - with open("phono3py/version.py") as w: - for line in w: - if "__version__" in line: - for i, num in enumerate(line.split()[2].strip('"').split(".")): - version_nums[i] = num - break - - # To deploy to pypi by travis-CI - if os.path.isfile("__nanoversion__.txt"): - nanoversion = 0 - with open("__nanoversion__.txt") as nv: - try: - for line in nv: - nanoversion = int(line.strip()) - break - except ValueError: - nanoversion = 0 - if nanoversion != 0: - version_nums.append(nanoversion) - elif git_num: - version_nums.append(git_num) - - if None in version_nums: - print("Failed to get version number in setup.py.") - raise - - version = ".".join(["%s" % n for n in version_nums[:3]]) - if len(version_nums) > 3: - version += "-%s" % version_nums[3] - return version - - -def main(build_dir): - """Run setuptools.""" - version = _get_version() - - packages_phono3py = [ - "phono3py", - "phono3py.conductivity", - "phono3py.cui", - "phono3py.interface", - "phono3py.other", - "phono3py.phonon", - "phono3py.phonon3", - "phono3py.sscha", - ] - scripts_phono3py = [ - "scripts/phono3py", - "scripts/phono3py-load", - "scripts/phono3py-kaccum", - "scripts/phono3py-kdeplot", - "scripts/phono3py-coleigplot", - ] - - setuptools.setup( - name="phono3py", - version=version, - description="This is the phono3py module.", - author="Atsushi Togo", - author_email="atz.togo@gmail.com", - url="http://phonopy.github.io/phono3py/", - packages=packages_phono3py, - python_requires=">=3.8", - install_requires=[ - "numpy>=1.17.0", - "scipy", - "PyYAML>=5.3", - "matplotlib>=2.2.2", - "h5py>=3.0", - "spglib>=2.0", - "phonopy>=2.25,<2.26", - ], - provides=["phono3py"], - scripts=scripts_phono3py, - ext_modules=_get_extensions(build_dir), - ) - _clean_cmake(build_dir) - - -if __name__ == "__main__": - build_dir = pathlib.Path.cwd() / "_build" - main(build_dir)