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24 Commits

Author SHA1 Message Date
Atsushi Togo ff925180ea Fix memory leak 2024-09-23 21:24:13 +09:00
Atsushi Togo 400fe29520 Minor refactoring 2024-04-18 18:04:18 +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 16f3087267 Memorize phase factors in inner loop for better performance in calculation 2024-04-17 09:08:29 +09:00
Atsushi Togo 1529da23d1 Set fc3-r0-average default 2023-12-25 15:19:55 +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 e4ede39edd Write comments on functions in real_to_reciprocal 2023-12-23 19:07:21 +09:00
Atsushi Togo 1e5233d25c Refactoring of real_to_reciprocal 2023-12-23 10:38:11 +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 b46b15b69b Add minor comment 2023-12-21 18:56:12 +09:00
Atsushi Togo bd1154fe2d Option to average three ways for fc3 transformation 2023-03-29 21:15:37 +09:00
Atsushi Togo ca44e00d36 Test the choice of fc3 transformation convention 2023-03-24 13:17:44 +09:00
Atsushi Togo b234284fcd Redundant transformation of fc3 from real to reciprocal 2023-03-23 21:57:27 +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 7fe6007f90 Memory layout of fc3_reciprocal was reorderd. 2021-08-03 12:01:54 +09:00
Atsushi Togo a05bcecb3d Update for dense svecs 2021-07-09 21:56:19 +09:00
Atsushi Togo 1be2a1c004 Added #ifdef PHPYOPENMP for all pragma 2021-04-12 18:24:48 +09:00
Atsushi Togo af42b5206a Add grid system module in c 2021-04-07 21:51:06 +09:00
Atsushi Togo ed58520308 Three q-points in phono3c, q[9] -> q[3][3] 2021-03-15 16:04:17 +09:00
Atsushi Togo 5115478996 Removed LAGCONST from phono3c 2021-03-15 13:02:18 +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