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127 Commits

Author SHA1 Message Date
Atsushi Togo 82bb974dfa Show error message in CUI when fc-calculator is required 2023-07-02 13:18:53 +09:00
Atsushi Togo c59facc910 Update phonopy version dependency 2023-05-25 14:44:22 +09:00
Atsushi Togo 030f1818f2 make-r0-average-option was created 2023-03-30 14:55:01 +09:00
Atsushi Togo 02563428fa Rename c module of phononmod -> phononcalc 2023-01-21 12:45:13 +09:00
Atsushi Togo d7cda7f187 Update phonopy dependency 2022-12-29 21:38:25 +09:00
Atsushi Togo 38f4c04a29 Phonopy version dependency update 2022-12-08 18:42:18 +09:00
Atsushi Togo 6d267965a9 Refactoring of setup.py 2022-09-19 08:25:39 +09:00
Atsushi Togo 24d2a3b68f Minor fix of setup.py 2022-09-18 22:53:17 +09:00
Atsushi Togo 146db43e89 Support site.cfg in setup.py 2022-09-18 22:44:49 +09:00
Atsushi Togo 4474f0890d Update phonopy version dependency 2022-09-18 13:59:08 +09:00
Atsushi Togo 89ef03d96e Fix CMakeLists.txt and setup.py 2022-09-02 18:35:24 +09:00
Atsushi Togo 0b1dbf8046 Find static link libraries in setup.py 2022-09-02 17:11:23 +09:00
Atsushi Togo b4add7ed91 Share dynmat.c with phonopy 2022-09-01 22:06:19 +09:00
Atsushi Togo dbb14e2372 Fix setup.py 2022-08-28 10:59:31 +09:00
Atsushi Togo 416aea851a Remove warnings in C and refactoring of setup.py 2022-08-28 10:53:29 +09:00
Atsushi Togo 756ada6e07 Change of build system using cmake 
Following issue#99, attempting changing build system.
This commit includes the build system by combination with cmake.
 2022-08-28 07:59:41 +09:00
Atsushi Togo 130b4c653c Update phonopy version dependency 2022-05-24 15:28:45 +09:00
Atsushi Togo e2b3d27e60 Update document and version to v2.3.0 2022-04-09 15:23:47 +09:00
Atsushi Togo 93d157b57f Move conductivity modules under phono3py.conductivity 
Files of conductivity*.py was moved under directory "conductivity".
 2022-03-07 08:43:06 +09:00
Atsushi Togo 27cab07da1 Avoid divergence in tetrahedron method 
Switchable by macro THM_EPSILON
 2022-02-21 17:15:53 +09:00
Atsushi Togo ccb0b868c9 Set version v2.2.0 2022-02-13 14:23:11 +09:00
Atsushi Togo a37e4fcac1 Update dependent software versions 2022-02-12 14:55:00 +09:00
Atsushi Togo e0b980d892 Remove unnecessary lines in setup.py 2021-12-10 22:40:53 +09:00
Atsushi Togo 741eb4180b Revert lines of setup.py 2021-12-10 20:11:40 +09:00
Atsushi Togo e24323a873 Update setup.py for macOS environment 2021-12-10 17:07:45 +09:00
pre-commit-ci[bot] 7a56707ded [pre-commit.ci] auto fixes from pre-commit.com hooks 
for more information, see https://pre-commit.ci
 2021-12-07 09:20:08 +00:00
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 5fea85e0c6 Update python and package version requirements 2021-11-02 22:53:53 +09:00
Atsushi Togo d99dd4d598 Update phonopy version dependency 2021-10-29 15:59:55 +09:00
Atsushi Togo 53c90add93 Introduce isort 2021-10-23 11:35:40 +09:00
Atsushi Togo 1cc5e03c27 Refactoring using pre-commit setting 2021-10-15 16:49:41 +09:00
Atsushi Togo 345a2a1fa6 Omit python2.x support. 2021-07-19 16:22:01 +09:00
Atsushi Togo 35ac91ee6a Fix setup.py for github workflow 2021-07-09 14:13:43 +09:00
Atsushi Togo 1eebdd4a03 Fixed deprecated warnings and wrote docstrings in phono3py_script.py 2021-07-09 11:51:20 +09:00
Atsushi Togo 04597c79bb Phonopy version depencency was changed to >=2.10 2021-06-10 11:19:26 +09:00
Atsushi Togo 0a617ec912 Merge branch 'gridsys' into develop 2021-04-19 17:36:34 +09:00
Atsushi Togo 2c50b182b6 setup.py setting targetting mkl installed from conda 2021-04-17 11:53:33 +09:00
Atsushi Togo 0503db6f81 Update libgridsys 2021-04-12 17:50:35 +09:00
Atsushi Togo 2cbd589be3 Merge branch 'triplet' into develop 2021-03-29 08:34:56 +09:00
Atsushi Togo 1172d0ce24 Change phonopy version dependency to v2.9.3 2021-03-17 13:02:40 +09:00
Atsushi Togo a495123d50 Set version v1.22.3 and update document 2021-03-17 12:39:57 +09:00
Atsushi Togo 9032db5caa Fix setup.py for sdist 2021-03-17 12:32:31 +09:00
Atsushi Togo 0a52b74620 Rename triplet_kpoint.c -> triplet_grid.c 2021-03-05 12:28:50 +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 1c1abfcf65 Include forgotten file of rgrid.c in setup.py 2021-02-22 22:50:49 +09:00
Atsushi Togo 5954b17f04 Update setup.py 2021-02-22 22:41:42 +09:00
Atsushi Togo 6d8d5ce310 Delete unused c files 2021-02-22 22:32:28 +09:00
Atsushi Togo f79c31a198 Made phonon solver independent module 2021-02-22 10:24:25 +09:00