17 Commits

Author	SHA1	Message	Date
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	8790ac4f02	Optimize get_fc3_sum -> get_fc3_sum_blas_like	2024-04-18 17:17:35 +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	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	28e28cac85	Peformance tuning	2022-09-02 11:53:22 +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	5115478996	Removed LAGCONST from phono3c	2021-03-15 13:02:18 +09:00
Atsushi Togo	9411f45c45	Introduce bzgrid to most C-extensions	2021-03-08 16:52:51 +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