mirror of https://github.com/phonopy/phono3py.git
Set version 3.5.0
This commit is contained in:
parent
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commit
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# Change Log
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## Sep-13-2024: Version 3.5
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- Maintenance release.
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## Aug-23-2024: Version 3.4
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- Update for spglib v2.5 and for following the change in phonopy.
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@ -58,9 +58,9 @@ copyright = "2015, Atsushi Togo"
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# built documents.
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#
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# The short X.Y version.
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version = "3.4"
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version = "3.5"
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# The full version, including alpha/beta/rc tags.
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release = "3.4.0"
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release = "3.5.0"
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# The language for content autogenerated by Sphinx. Refer to documentation
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# for a list of supported languages.
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@ -30,11 +30,8 @@ Papers that may introduce phono3py:
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[JPCM.35.353001](https://iopscience.iop.org/article/10.1088/1361-648X/acd831)
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(open access)
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## Documentation
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```{toctree}
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:maxdepth: 1
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:hidden:
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install
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workflow
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examples
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@ -34,4 +34,4 @@
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# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
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# POSSIBILITY OF SUCH DAMAGE.
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__version__ = "3.4.0"
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__version__ = "3.5.0"
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@ -16,7 +16,7 @@ dependencies = [
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"matplotlib>=2.2.2",
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"h5py>=3.0",
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"spglib>=2.3",
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"phonopy>=2.27,<2.28",
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"phonopy>=2.28,<2.29",
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]
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license = { file = "LICENSE" }
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@ -1,7 +0,0 @@
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[options]
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package_dir=
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=.
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packages=find:
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[options.packages.find]
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where=.
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340
setup-legacy.py
340
setup-legacy.py
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"""Phono3py setup.py.
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Cmake handles automatic finding of library.
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Custom settings should be written in site.cfg.
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To fully customize using site.cfg,
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set PHONO3PY_USE_CMAKE=false to avoid running cmake.
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"""
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import os
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import pathlib
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import shutil
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import subprocess
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import numpy
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import setuptools
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if (
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"PHONO3PY_USE_CMAKE" in os.environ
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and os.environ["PHONO3PY_USE_CMAKE"].lower() == "false"
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):
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use_cmake = False
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else:
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use_cmake = True
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def _run_cmake(build_dir):
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build_dir.mkdir()
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args = [
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"cmake",
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"-S",
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".",
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"-B",
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"_build",
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"-DPHONONCALC=on",
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"-DPHPHCALC=on",
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"-DCMAKE_INSTALL_PREFIX=.",
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]
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if (
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"PHPHCALC_USE_MTBLAS" in os.environ
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and os.environ["PHPHCALC_USE_MTBLAS"].lower() == "true"
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):
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args.append("-DPHPHCALC_USE_MTBLAS=on")
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# if "CONDA_PREFIX" in os.environ:
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# args.append("-DUSE_CONDA_PATH=on")
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# if "CC" in os.environ:
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# args.append(f'-DCMAKE_C_COMPILER={os.environ["CC"]}')
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cmake_output = subprocess.check_output(args)
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print(cmake_output.decode("utf-8"))
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subprocess.check_call(["cmake", "--build", "_build", "-v"])
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return cmake_output
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def _clean_cmake(build_dir):
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if build_dir.exists():
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shutil.rmtree(build_dir)
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def _get_params_from_site_cfg():
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"""Read extra_compile_args and extra_link_args.
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Examples
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--------
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# For macOS
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extra_compile_args = -fopenmp=libomp
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extra_link_args = -lomp -lopenblas
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# For linux
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extra_compile_args = -fopenmp
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extra_link_args = -lgomp -lopenblas -lpthread
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"""
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params = {
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"define_macros": [],
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"extra_link_args": [],
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"extra_compile_args": [],
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"extra_objects": [],
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"include_dirs": [],
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}
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use_mkl_lapacke = False
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use_threaded_blas = False
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site_cfg_file = pathlib.Path.cwd() / "site.cfg"
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if not site_cfg_file.exists():
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return params
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with open(site_cfg_file) as f:
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lines = [line.strip().split("=", maxsplit=1) for line in f]
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for line in lines:
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if len(line) < 2:
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continue
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key = line[0].strip()
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val = line[1].strip()
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if key not in params:
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continue
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if key == "define_macros":
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pair = val.split(maxsplit=1)
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if pair[1].lower() == "none":
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pair[1] = None
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params[key].append(tuple(pair))
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else:
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if "mkl" in val:
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use_mkl_lapacke = True
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if "openblas" in val:
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use_threaded_blas = True
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params[key] += val.split()
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if use_mkl_lapacke:
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params["define_macros"].append(("MKL_LAPACKE", None))
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if use_threaded_blas:
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params["define_macros"].append(("MULTITHREADED_BLAS", None))
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if "THM_EPSILON" not in [macro[0] for macro in params["define_macros"]]:
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params["define_macros"].append(("THM_EPSILON", "1e-10"))
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print("=============================================")
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print("Parameters found in site.cfg")
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for key, val in params.items():
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print(f"{key}: {val}")
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print("=============================================")
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return params
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def _get_extensions(build_dir):
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"""Return python extension setting.
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User customization by site.cfg file
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-----------------------------------
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See _get_params_from_site_cfg().
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Automatic search using cmake
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----------------------------
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Invoked by environment variable unless PHONO3PY_USE_CMAKE=false.
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"""
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params = _get_params_from_site_cfg()
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extra_objects_ph3py = []
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extra_objects_phcalc = []
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if not use_cmake or not shutil.which("cmake"):
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print("** Setup without using cmake **")
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sources_ph3py = [
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"c/_phono3py.c",
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"c/bzgrid.c",
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"c/collision_matrix.c",
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"c/fc3.c",
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"c/grgrid.c",
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"c/imag_self_energy_with_g.c",
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"c/interaction.c",
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"c/isotope.c",
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"c/lagrid.c",
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"c/lapack_wrapper.c",
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"c/phono3py.c",
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"c/phonoc_utils.c",
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"c/pp_collision.c",
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"c/real_self_energy.c",
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"c/real_to_reciprocal.c",
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"c/reciprocal_to_normal.c",
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"c/snf3x3.c",
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"c/tetrahedron_method.c",
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"c/triplet.c",
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"c/triplet_grid.c",
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"c/triplet_iw.c",
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]
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sources_phcalc = [
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"c/_phononcalc.c",
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"c/dynmat.c",
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"c/lapack_wrapper.c",
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"c/phonon.c",
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"c/phononcalc.c",
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]
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else:
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print("** Setup using cmake **")
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use_mkl_lapacke = False
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found_extra_link_args = []
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found_extra_compile_args = []
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sources_ph3py = ["c/_phono3py.c"]
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sources_phcalc = ["c/_phononcalc.c"]
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cmake_output = _run_cmake(build_dir)
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found_flags = {}
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found_libs = {}
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for line in cmake_output.decode("utf-8").split("\n"):
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for key in ["BLAS", "LAPACK", "OpenMP"]:
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if f"{key} libs" in line and len(line.split()) > 3:
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found_libs[key] = line.split()[3].split(";")
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if f"{key} flags" in line and len(line.split()) > 3:
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found_flags[key] = line.split()[3].split(";")
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for _, value in found_libs.items():
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found_extra_link_args += value
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for element in value:
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if "libmkl" in element:
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use_mkl_lapacke = True
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for _, value in found_flags.items():
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found_extra_compile_args += value
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if use_mkl_lapacke:
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params["define_macros"].append(("MKL_LAPACKE", None))
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libph3py = list((pathlib.Path.cwd() / "_build").glob("*ph3py.*"))
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if libph3py:
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print("=============================================")
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print(f"Phono3py library: {libph3py[0]}")
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print("=============================================")
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extra_objects_ph3py += [str(libph3py[0])]
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libphcalc = list((pathlib.Path.cwd() / "_build").glob("*phcalc.*"))
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if libphcalc:
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print("=============================================")
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print(f"Phonon library: {libphcalc[0]}")
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print("=============================================")
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extra_objects_phcalc += [str(libphcalc[0])]
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params["extra_link_args"] += found_extra_link_args
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params["extra_compile_args"] += found_extra_compile_args
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print("=============================================")
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print("Parameters found by cmake")
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print("extra_compile_args: ", found_extra_compile_args)
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print("extra_link_args: ", found_extra_link_args)
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print("define_macros: ", params["define_macros"])
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print("=============================================")
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print()
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extensions = []
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params["define_macros"].append(("NPY_NO_DEPRECATED_API", "NPY_1_7_API_VERSION"))
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params["include_dirs"] += ["c", numpy.get_include()]
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extensions.append(
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setuptools.Extension(
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"phono3py._phono3py",
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sources=sources_ph3py,
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extra_link_args=params["extra_link_args"],
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include_dirs=params["include_dirs"],
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extra_compile_args=params["extra_compile_args"],
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extra_objects=params["extra_objects"] + extra_objects_ph3py,
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define_macros=params["define_macros"],
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)
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)
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extensions.append(
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setuptools.Extension(
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"phono3py._phononcalc",
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sources=sources_phcalc,
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extra_link_args=params["extra_link_args"],
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include_dirs=params["include_dirs"],
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extra_compile_args=params["extra_compile_args"],
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extra_objects=params["extra_objects"] + extra_objects_phcalc,
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define_macros=params["define_macros"],
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)
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)
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return extensions
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def _get_version() -> str:
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git_num = None
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version_nums = [None, None, None]
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with open("phono3py/version.py") as w:
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for line in w:
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if "__version__" in line:
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for i, num in enumerate(line.split()[2].strip('"').split(".")):
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version_nums[i] = num
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break
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# To deploy to pypi by travis-CI
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if os.path.isfile("__nanoversion__.txt"):
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nanoversion = 0
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with open("__nanoversion__.txt") as nv:
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try:
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for line in nv:
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nanoversion = int(line.strip())
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break
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except ValueError:
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nanoversion = 0
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if nanoversion != 0:
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version_nums.append(nanoversion)
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elif git_num:
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version_nums.append(git_num)
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if None in version_nums:
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print("Failed to get version number in setup.py.")
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raise
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version = ".".join(["%s" % n for n in version_nums[:3]])
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if len(version_nums) > 3:
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version += "-%s" % version_nums[3]
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return version
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def main(build_dir):
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"""Run setuptools."""
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version = _get_version()
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packages_phono3py = [
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"phono3py",
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"phono3py.conductivity",
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"phono3py.cui",
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"phono3py.interface",
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"phono3py.other",
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"phono3py.phonon",
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"phono3py.phonon3",
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"phono3py.sscha",
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]
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scripts_phono3py = [
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"scripts/phono3py",
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"scripts/phono3py-load",
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"scripts/phono3py-kaccum",
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"scripts/phono3py-kdeplot",
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"scripts/phono3py-coleigplot",
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]
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setuptools.setup(
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name="phono3py",
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version=version,
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description="This is the phono3py module.",
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author="Atsushi Togo",
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author_email="atz.togo@gmail.com",
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url="http://phonopy.github.io/phono3py/",
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packages=packages_phono3py,
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python_requires=">=3.8",
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install_requires=[
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"numpy>=1.17.0",
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"scipy",
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"PyYAML>=5.3",
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"matplotlib>=2.2.2",
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"h5py>=3.0",
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"spglib>=2.0",
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"phonopy>=2.25,<2.26",
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],
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provides=["phono3py"],
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scripts=scripts_phono3py,
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ext_modules=_get_extensions(build_dir),
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)
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_clean_cmake(build_dir)
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if __name__ == "__main__":
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build_dir = pathlib.Path.cwd() / "_build"
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main(build_dir)
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