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57 Commits

Author SHA1 Message Date
Atsushi Togo 855ce1c3c2 Remove unit conversion factor in C routines 2025-04-29 22:31:05 +09:00
Atsushi Togo 942b1f5e01 c-long was changed to int64_t. 2025-01-26 21:29:32 +09:00
Atsushi Togo 0b677509b9 Remove unnecessary functions from _phono3py.cpp and phono3py.h 2024-12-23 16:04:55 +09:00
Atsushi Togo 232f22318c Option to run without linking BLAS and LAPACK in C 2024-11-23 20:36:37 +09:00
Atsushi Togo 97bccb9ea8 Start migration from _phono3py.c to _phono3py.cpp 2024-07-07 12:43:00 +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 c763d117c8 fc3 transform with r0-average and all-shortest atom triplets 2023-12-24 19:09:33 +09:00
Atsushi Togo 615f9da766 Create C structure to bring data of triplets of atoms to function in depth 2023-12-22 13:58:03 +09:00
Atsushi Togo bd1154fe2d Option to average three ways for fc3 transformation 2023-03-29 21:15:37 +09:00
Atsushi Togo 06bd1f0836 Fix segfault 2022-12-23 14:23:47 +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
Atsushi Togo 0b2ade3cd0 Max num threads of OpenMP using omp_get_max_threads() 2022-10-17 10:33:13 +09:00
Atsushi Togo c823b566f0 Add tests for openmp_per_triplets 2022-09-02 12:48:14 +09:00
Atsushi Togo 28e28cac85 Peformance tuning 2022-09-02 11:53:22 +09:00
Atsushi Togo 416aea851a Remove warnings in C and refactoring of setup.py 2022-08-28 10:53:29 +09:00
Atsushi Togo 754ea8ccc3 Built-in thm-relative-adrs 2022-06-19 21:09:49 +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 dc74a7d07b Replace KappaDOS by phono3py integration weights. 2021-07-10 20:03:15 +09:00
Atsushi Togo a05bcecb3d Update for dense svecs 2021-07-09 21:56:19 +09:00
Atsushi Togo b30a5bf2f4 Move tetrahedron method routine to tetrahedron_method.py 2021-06-18 15:38:31 +09:00
Atsushi Togo 5e812ebfa7 Implemented eigenvector rotation in python (not used generally) 2021-04-27 18:45:33 +09:00
Atsushi Togo aa6be92984 BZGrid gets symmetry dataset instead of Symmetry class instance 2021-04-26 17:58:34 +09:00
Atsushi Togo 19b2b596bb Rotation of grid points considering BZ-surface 2021-04-25 23:28:08 +09:00
Atsushi Togo d2bf885781 Refactoring of BZGrid 2021-04-25 13:29:45 +09:00
Atsushi Togo 41e8781f9e Refactored C routine function names 2021-04-19 17:35:56 +09:00
Atsushi Togo 414422bc52 Arguments of get_triplets_at_q were changed. 2021-03-24 21:40:57 +09:00
Atsushi Togo 6cb1039013 Arguments of get_ir_grid_points was changed. 2021-03-24 17:17:01 +09:00
Atsushi Togo d570f38975 Add transform_rotations and get_snf3x3 in phono3c 2021-03-23 23:11:42 +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 09cb515a47 Made q-points for interaction ready for GRGrid 2021-03-15 16:23:07 +09:00
Atsushi Togo 0f2cc034d2 Removed PHPYCONST from phononmod 2021-03-15 15:18:32 +09:00
Atsushi Togo 5115478996 Removed LAGCONST from phono3c 2021-03-15 13:02:18 +09:00
Atsushi Togo b6d5c54ad1 Removing unnecessary accesses of non-bz grid_address in C 2021-03-13 13:27:51 +09:00
Atsushi Togo d613c796df Refactoring of grid system 2021-03-13 12:42:10 +09:00
Atsushi Togo 4e6f8de2b9 Made get_tolerance_for_BZ_reduction non static. 2021-03-09 12:06:20 +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 e3240c37ad Update BZ grid handling code 2021-03-06 22:58:46 +09:00
Atsushi Togo a1a9a644b8 Use BZGrid in ph3py_get_BZ_triplets_at_q 2021-03-05 17:00:55 +09:00
Atsushi Togo acdbd70370 Unify phono3c.bz_grid_addresses and phono3c.BZ_grid_address 2021-03-05 16:32:26 +09:00
Atsushi Togo bdf40bccd1 Remove unnecessary features in C 2021-03-04 22:29:23 +09:00
Atsushi Togo 454f8cd087 New scheme to store BZ grid addresses 2021-03-02 18:33:48 +09:00
Atsushi Togo 3ab893614c Put get_grid_index_from_address and rotation of grid address in phono3py 2021-02-28 10:02:12 +09:00
Atsushi Togo c236f0adc2 Put get_stabilized_reciprocal_mesh in phono3py 2021-02-27 19:38:08 +09:00
Atsushi Togo 6bbb489213 Put relocate_BZ_grid_address in phono3py 2021-02-27 13:04:24 +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 f79c31a198 Made phonon solver independent module 2021-02-22 10:24:25 +09:00