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277 Commits

Author SHA1 Message Date
Atsushi Togo b5727ef8e8 Update pypolymlp doc 2024-09-19 17:36:23 +09:00
Atsushi Togo 7b5a3a400e Set version 3.5.1 2024-09-19 16:29:22 +09:00
Atsushi Togo 2fb353f4b5 Add document for pypolymlp interface 2024-09-19 16:14:53 +09:00
Atsushi Togo 704de3e4d0 Set version 3.5.0 2024-09-13 15:09:53 +09:00
Atsushi Togo 3eaa76fa2c Display interface mode in CLI 2024-08-31 21:58:57 +09:00
Atsushi Togo 56b1d7885c Update version in doc 2024-08-24 16:02:01 +09:00
Atsushi Togo b49f55d306 Set version 3.4 2024-08-23 22:22:28 +09:00
Atsushi Togo 648aceac10 Update doc 2024-08-08 11:19:11 +09:00
Atsushi Togo 2790897b1c Release v3.3.4 2024-08-08 09:50:50 +09:00
Atsushi Togo 326b112679 Release v3.3.3 2024-08-06 15:21:47 +09:00
Atsushi Togo a1a92ed861 Fix handling datasets with random disps and update docs 2024-08-04 17:27:30 +09:00
Atsushi Togo 6947fdb118 Documentation for random displacement 2024-08-04 12:59:52 +09:00
Atsushi Togo 10d6641982 Update installation doc 2024-07-27 12:13:00 +09:00
Atsushi Togo a77b73a5d2 Set version 3.3.2 2024-07-22 13:52:44 +09:00
Atsushi Togo 75a04ae23b Set version 3.3.1 2024-07-15 08:34:39 +09:00
Atsushi Togo c40299e6cf Update installation document 2024-07-08 17:24:40 +09:00
Atsushi Togo 1fc542fc8f Set version 3.3.0 2024-07-08 17:00:43 +09:00
Atsushi Togo eadc4abccf Set version 3.2.0 2024-06-29 21:46:33 +09:00
Atsushi Togo a981a04858 Command options for generating random directional displacements 2024-06-29 20:00:53 +09:00
Atsushi Togo a796928d81 Set version 3.1.2 2024-06-19 19:56:29 +09:00
Atsushi Togo 5479459e51 Set version v3.1.1 2024-06-07 16:10:16 +09:00
Atsushi Togo 012a24918e Set version v3.1.0 2024-06-07 11:45:42 +09:00
Atsushi Togo c88554b7a3 Set version v3.0.4 2024-06-07 08:19:01 +09:00
Atsushi Togo bd9bfae256 Update top web page 2024-05-09 13:08:59 +02:00
Atsushi Togo a46d442b22 Set version 3.03 2024-05-04 09:24:29 +02:00
Atsushi Togo 7ae85c093f Set version 3.0.2 2024-04-21 14:02:37 +09:00
Atsushi Togo 60fe227542 Set version 3.0.1 2024-04-20 16:51:29 +09:00
Atsushi Togo e50cecc1cf Loosen testing criteria for test_run_prop_dos 2024-04-19 16:51:55 +09:00
Atsushi Togo 501f1502f3 Refactor kaccum 2024-04-19 16:38:53 +09:00
Atsushi Togo ac874d115f Preparationg for v3 release 2024-04-19 14:47:15 +09:00
Atsushi Togo f18f952a48 Set version 2.10.0 2024-03-20 09:41:29 +09:00
Atsushi Togo 0a0ee32780 Update top page of web site 2024-02-22 22:34:56 +09:00
Atsushi Togo 4612d72ae8 Update top page of web site 2024-02-22 22:28:55 +09:00
Atsushi Togo 771e628b26 Update top page of web site 2024-02-22 22:24:52 +09:00
Atsushi Togo dca432d85d Merge branch 'develop' into publish-gh-pages 2024-02-21 15:42:53 +09:00
Atsushi Togo f0cdaf1870 Add NIMS to top page 2024-02-21 15:42:06 +09:00
Atsushi Togo 84451d493e Merge branch 'develop' into publish-gh-pages 2024-02-02 12:17:38 +09:00
Atsushi Togo d86978558f Set version 2.9.2 2024-02-02 11:09:19 +09:00
pre-commit-ci[bot] 8bb93ee764 [pre-commit.ci] auto fixes from pre-commit.com hooks 
for more information, see https://pre-commit.ci
 2024-01-29 21:20:40 +00:00
Atsushi Togo c57227c423 Merge branch 'develop' into publish-gh-pages 2023-12-26 17:26:00 +09:00
Atsushi Togo 897e811a6c Set version 2.9.1 2023-12-26 12:05:40 +09:00
Atsushi Togo 8287ddb6f8 Merge branch 'develop' into publish-gh-pages 2023-12-25 22:43:56 +09:00
Atsushi Togo 95d126fbce Update changelog for v2.9 release 2023-12-25 22:24:47 +09:00
Atsushi Togo be0d2a55ed Release v2.9 2023-12-25 22:22:11 +09:00
Atsushi Togo 259f3e87b5 Merge branch 'develop' into publish-gh-pages 2023-12-04 14:29:17 +09:00
Atsushi Togo 9453f2c317 Update doc for release v2.8.0 2023-12-04 14:28:52 +09:00
Atsushi Togo 2888f818a2 Merge branch 'develop' into publish-gh-pages 2023-12-04 12:40:46 +09:00
Atsushi Togo 486d48ae95 Release 2.8.0 2023-12-04 12:05:37 +09:00
Atsushi Togo ed6d7f8a58 Update documentation 2023-10-19 14:54:37 +09:00
Atsushi Togo 8ee0a2f0d1 Update documentation 2023-10-19 14:11:54 +09:00
Atsushi Togo b0af41324f Update documentation 2023-10-19 13:11:43 +09:00
Atsushi Togo c356189bb7 Update vasp.md 2023-09-09 10:19:03 +02:00
Atsushi Togo ece6090beb Fix typo 2023-09-09 10:00:27 +02:00
Atsushi Togo 5a06a1fc8c Set version 2.7.0 2023-07-03 12:31:13 +09:00
Atsushi Togo 27855626fe Set version 2.6.0 2023-04-03 18:19:08 +09:00
Atsushi Togo 579bf556ef Update citation page 2023-01-07 11:11:26 +09:00
Atsushi Togo 9ad4906034 Set version 2.5.1 2022-12-31 07:51:04 +09:00
Atsushi Togo 04d187c30b Fix date of changelog.md 2022-12-29 22:20:49 +09:00
Atsushi Togo 18ca58a0f7 Set version 2.5.0 2022-12-29 21:36:09 +09:00
Atsushi Togo 1aa2030ab7 Fix markdown doc by pre-commit 2022-11-23 19:00:19 +09:00
Atsushi Togo cf1a4279de Update document 2022-11-12 23:29:47 +09:00
Atsushi Togo 2d89ae237e Use bibtex style reference in document 2022-11-12 23:21:14 +09:00
Atsushi Togo 8855648eb6 Update document 2022-11-04 13:02:20 +09:00
Atsushi Togo 3743f273d5 Minor update of documentation 2022-11-02 22:58:27 +09:00
Michele Simoncelli 5e52cfff1f Added citation to Article on Wigner Formulation published in PRX 2022-11-01 01:29:05 +00:00
Atsushi Togo af0310e3ea Update install.md 2022-10-06 10:51:03 +09:00
Atsushi Togo 50bcd05d98 Update install.md 2022-10-06 10:48:11 +09:00
Atsushi Togo c3d0f5e80c Set version 2.4.1 2022-10-06 09:22:47 +09:00
Atsushi Togo bb0b13ee18 Set version 2.4.0 in doc/conf.py 2022-10-05 21:55:39 +09:00
Atsushi Togo f0a67957c3 Set version 2.4.0 2022-10-05 21:45:38 +09:00
Atsushi Togo 77b2136f09 Update document for installation 2022-08-30 23:06:13 +09:00
Michele Simoncelli 1faae755c5 Modified documentation. 2022-07-04 13:05:29 +02:00
Atsushi Togo 0e33931981 Set version v2.3.2 2022-05-28 23:03:32 +09:00
Michele Simoncelli f663428b1b Added example on how to use the --wigner option with --read-gamma in La2Zr2O7. fc2 have been compressed as much as possible (they were imported from a DFPT calculation with QE) and only two temperatures are reported in the example. Output file tc_La2Zr2O7.out has been compressed to reduce the size. Total file size is now about 1.5MB (before compressing tc_La2Zr2O7.out was 2.3 MB). 2022-05-28 14:14:31 +01:00
Michele Simoncelli f60d327bc2 Added documentation for solution of the Wigner transport equation. 2022-05-25 01:00:44 +01:00
Atsushi Togo e47661953b Move phono3py-load.md in doc/ 2022-05-08 16:00:24 +09:00
Atsushi Togo b0a4064905 Update phono3py-load options 2022-05-08 15:57:05 +09:00
Atsushi Togo 831fb9799c Set version 2.3.1 of doc/conf.py 2022-05-07 11:26:07 +09:00
Atsushi Togo 48493ab42a Set version 2.3.1 2022-05-07 11:16:23 +09:00
Atsushi Togo 164c762c5a Update documentation on compilation 2022-04-11 09:11:20 +09:00
Atsushi Togo e2b3d27e60 Update document and version to v2.3.0 2022-04-09 15:23:47 +09:00
Atsushi Togo 29529cbb14 Minor fix of commmand-options doc 2022-03-23 09:16:33 +09:00
Atsushi Togo fc3727ed8a Add --scattering-event-class to documentation 2022-03-23 09:14:04 +09:00
Atsushi Togo c9c3b9875c Update documentation 2022-03-21 12:05:16 +09:00
Atsushi Togo 85d455214f Update documentation 2022-03-21 11:55:36 +09:00
Atsushi Togo 8495e4d59f Update phono3py-api document 2022-03-20 19:39:21 +09:00
Atsushi Togo 1cf0487724 Made supercell_matrix have explicitly int_ dtype and made supercell_matrix in __init__ method as a kwarg. 2022-03-19 21:47:08 +09:00
Atsushi Togo e42c8e2a15 Update document 2022-03-19 21:45:03 +09:00
Atsushi Togo a0411bd0a7 Update document (API and workflow) 2022-03-19 10:03:14 +09:00
Atsushi Togo c54712d9d7 Update install.md 2022-03-18 17:09:52 +09:00
Atsushi Togo a167e41ee8 Minor update of document 2022-03-16 17:36:17 +09:00
pre-commit-ci[bot] 0f12a0a295 [pre-commit.ci] auto fixes from pre-commit.com hooks 
for more information, see https://pre-commit.ci
 2022-02-21 22:21:20 +00:00
Atsushi Togo ccb0b868c9 Set version v2.2.0 2022-02-13 14:23:11 +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 5c3ca17a16 Upadte document 2021-11-04 22:14:00 +09:00
Atsushi Togo c3af93aa37 Upadte document 2021-11-04 22:07:29 +09:00
Atsushi Togo 28dc6efe47 Update version number (v2.1.0) and changelog. 2021-11-03 09:56:21 +09:00
Atsushi Togo 1cc5e03c27 Refactoring using pre-commit setting 2021-10-15 16:49:41 +09:00
Atsushi Togo a474332773 Update document 2021-08-09 16:24:55 +09:00
Atsushi Togo 8a77869432 Update changelog. 2021-07-23 09:52:15 +09:00