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23 Commits

Author SHA1 Message Date
Janosh Riebesell ece67a3201 fix typos and add codespell pre-commit hooks to catch future typos 2025-02-04 13:41:45 -05:00
Atsushi Togo 942b1f5e01 c-long was changed to int64_t. 2025-01-26 21:29:32 +09:00
Atsushi Togo 78c1e1d70b Rename phonoc_utils -> funcs 2024-07-14 15:13:11 +09:00
Atsushi Togo d252e4429d Isolate recprocal space grid code 2024-07-14 12:51:13 +09:00
Atsushi Togo 44a404abe4 Replace openmp_(at|per)_bands by (not openmp_per_triplets) in C 2024-04-18 12:55:38 +09:00
Atsushi Togo c4c54c73a7 Bug fix of ph-isotope scattering 
Bug in handling BZ-grid was fixed. Grid points on BZ surface were all included
whwere as only translationally independent ones should be included in the
summation of Tamura's formula. The impact is considered small. Some usually
unused functions that were not migrated to BZ-grid and GRG system were fixed
to work with those grid system. These functions exist for comparisons with
those in C. The tests were added for those python functions.
 2022-12-23 13:48:44 +09:00
Nick Papior 3635eca7be enh: major refactoring of setup.py 
Instead of manually adding compilers and flags it is
now left to the user to create the appropriate site.cfg
for configuration purposes.

This is much cleaner and provides users to fully customize the build.

This also enables pip installs, for instance I can build:

   pip3 install . -vvv

Which works.
In order for pip to fully function with the numpy versions it
is important that pip uses the oldest possible numpy version
that may be pip installed. This is what oldest-supported-numpy
is for.

The PHPYOPENMP flag is not needed. The OPENMP specification states
that any C-compiler which implements preprocessor statements should
include _OPENMP when compiling with OPENMP. Therefore we simply check
for this now. I don't know of any compilers that do not define this
flag while compiling for openmp.

When retrieving MKL from numpy there is an additional macro defined:
  SCIPY_MKL_H
so now the code checks for either this macro, or the old one (MKL_LAPACKE).

I have removed support for distutils. It is far deprecated and no installations
should use this one. So better to not rely on it.
In fact it was never used since pyproject.toml had setuptools as a requirement for
building the package. So it couldn't be used in these environments in
any case.

If this is to be adopted, then the installation documentation should be updated.
 2021-12-07 10:18:55 +01:00
Atsushi Togo 69122431e7 Refactoring 2021-11-02 22:08:54 +09:00
Atsushi Togo 2a474567d8 Formatted c files by VScode 2021-10-12 15:56:14 +09:00
Atsushi Togo b8ed9983e2 Moved in_tetrahedra to tetrahedron_method.c 2021-06-17 22:15:36 +09:00
Atsushi Togo 0503db6f81 Update libgridsys 2021-04-12 17:50:35 +09:00
Atsushi Togo 112523a24b Minor refactoring and addition of ph3py_transform_rotations (unuset yet) 2021-03-16 15:22:22 +09:00
Atsushi Togo 5115478996 Removed LAGCONST from phono3c 2021-03-15 13:02:18 +09:00
Atsushi Togo 96ec04bf0c New bzgrid conductivity under testing 2021-03-09 10:42:30 +09:00
Atsushi Togo 91ec76c960 New bzgrid works for ise 2021-03-08 22:55:21 +09:00
Atsushi Togo 9411f45c45 Introduce bzgrid to most C-extensions 2021-03-08 16:52:51 +09:00
Atsushi Togo 9726060832 Moved algebraic functions to lagrid.c 2021-03-05 12:07:54 +09:00
Atsushi Togo f40823fe0a Rename kpoint -> bzgrid 2021-03-05 07:53:05 +09:00
Atsushi Togo 4deb9af767 Replace rgrid by grgrid 2021-03-02 16:50:15 +09:00
Atsushi Togo 8106852c40 Rename tpi_get_dense_neighboring_grid_points to tpi_get_neighboring_grid_points 2021-02-26 13:52:18 +09:00
Atsushi Togo 73e6b625e3 int -> long in _phono3py.c under way 2021-02-22 19:32:55 +09:00
Atsushi Togo 38ef33df25 size_t -> long for triplets related integer values 2021-02-22 12:46:31 +09:00
Atsushi Togo 9d0f335e38 Move c files on a flat directory 2021-01-26 11:10:19 +09:00