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4430 Commits

Author SHA1 Message Date
Liang Jianxin e4c76430b8 Merge branch 'develop' of github.com:Liang-jianxin/phonopy into develop 2024-03-25 10:57:09 +08:00
Liang Jianxin 91fd1e32d7 add test file for pwmat interface 2024-03-25 10:48:12 +08:00
Liang Jianxin e243d88404
Update pwmat.py 
change some issues to pass the pydocstyle check
 2024-03-22 17:02:49 +08:00
pre-commit-ci[bot] 0461f2e9e7 [pre-commit.ci] auto fixes from pre-commit.com hooks 
for more information, see https://pre-commit.ci
 2024-03-22 08:16:27 +00:00
Liang Jianxin 1ab2eac5f0 Merge branch 'develop' of https://github.com/Liang-jianxin/phonopy into develop 2024-03-22 15:27:12 +08:00
Liang Jianxin 52186b636e
Add files via upload 
add an interfaces to calculator (PWmat)
 2024-03-22 15:05:02 +08:00
Liang Jianxin 8bef8d90a3
Add files via upload 2024-03-22 15:02:31 +08:00
Liang Jianxin ecb08a606e add an interface(pwmat) to new calculator 2024-03-22 11:50:02 +08:00
Atsushi Togo 1bffd41d78 Merge branch 'rc' into develop 2024-03-19 22:06:02 +09:00
Atsushi Togo d6d9f4f606 Merge branch 'rc' 2024-03-19 22:04:51 +09:00
Atsushi Togo 165d146c08 Merge branch 'develop' into rc 2024-03-19 22:03:32 +09:00
Atsushi Togo 2d6e44a87a Set version 2.22.0 2024-03-19 22:03:14 +09:00
Atsushi Togo 5793d78729
Merge pull request #340 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2024-03-19 11:44:49 +09:00
Atsushi Togo 2afc0a357a
Merge pull request #341 from phonopy/fix-randdisp 
Fix random-disp with q-points only A part
 2024-03-19 10:26:10 +09:00
Atsushi Togo 044bc87f03 Fix random-disp with q-points only A part 2024-03-19 10:17:55 +09:00
pre-commit-ci[bot] 9f3f424e33
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/psf/black: 24.2.0 → 24.3.0](https://github.com/psf/black/compare/24.2.0...24.3.0)
 2024-03-18 22:53:14 +00:00
Atsushi Togo d07490551e
Merge pull request #339 from phonopy/eliminate-magic-number 
Improve tolerance to activate q-direction
 2024-03-14 12:59:11 +09:00
Atsushi Togo 4b9e22b167 Improve tolerance to activate q-direction 2024-03-14 11:42:15 +09:00
Atsushi Togo 00c22890be
Merge pull request #338 from chazeon/develop 
Fix calculation of q_direction in BandStructure class when NAC is on
 2024-03-14 10:45:15 +09:00
Chenxing Luo 84081de095 Fix calculation of q_direction in BandStructure class 2024-03-12 02:03:22 -04:00
Atsushi Togo 3ffe35386f Update top page of web site 2024-02-22 22:43:30 +09:00
Atsushi Togo 7f9531b915 Update top page of web site 2024-02-22 22:22:12 +09:00
Atsushi Togo 35c060556a Add NIMS to top page 2024-02-21 15:38:49 +09:00
Atsushi Togo a40ce577e0
Merge pull request #335 from phonopy/copyright 
Add the name of National Institute for Materials Science
 2024-02-21 15:18:12 +09:00
Atsushi Togo 209001b94e Add the name of National Institute for Materials Science 2024-02-21 15:14:16 +09:00
Atsushi Togo e70e9f79d1 Merge branch 'rc' into develop 2024-02-18 16:48:38 +09:00
Atsushi Togo ee62c8f4ce Merge branch 'rc' 2024-02-18 16:47:59 +09:00
Atsushi Togo 2bf18c1280 Merge branch 'develop' into rc 2024-02-18 16:28:50 +09:00
Atsushi Togo 0a4aeb6e35
Merge pull request #334 from phonopy/fix-phonopy-load 
Fix phonopy load
 2024-02-18 16:28:07 +09:00
Atsushi Togo 8c765c8e51 Set version 2.21.2 2024-02-18 16:24:12 +09:00
Atsushi Togo 1e3d73346a Remove include_born keyword 2024-02-18 16:23:50 +09:00
Atsushi Togo 3980308228 Merge branch 'rc' into develop 2024-02-16 15:51:30 +09:00
Atsushi Togo 7fb4c0ef86 Merge branch 'rc' 2024-02-16 15:50:32 +09:00
Atsushi Togo ec5ee07400 Merge branch 'develop' into rc 2024-02-16 15:46:59 +09:00
Atsushi Togo 2966ffcc93 Minor refactoring 2024-02-16 15:46:49 +09:00
Atsushi Togo 75a9e30dc6 Merge branch 'develop' into rc 2024-02-14 18:04:21 +09:00
Atsushi Togo 21d7e837f6 Set version 2.21.1 2024-02-14 18:04:02 +09:00
Atsushi Togo ba13c35240
Merge pull request #333 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2024-02-14 07:21:55 +09:00
pre-commit-ci[bot] de084ba9b5
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/psf/black: 24.1.1 → 24.2.0](https://github.com/psf/black/compare/24.1.1...24.2.0)
 2024-02-13 00:46:49 +00:00
Atsushi Togo 5ac54701d8
Merge pull request #332 from phonopy/fix-show-symmetry 
Fix show symmetry
 2024-02-08 08:14:45 +09:00
Atsushi Togo 31f580054b Add test_phonopy_cui.py 2024-02-08 08:08:44 +09:00
Atsushi Togo 1a9aead1d6 Fix phonopy --symmetry following spglib update 2024-02-08 08:07:31 +09:00
Atsushi Togo e913bbe073
Merge pull request #330 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2024-01-30 10:38:13 +09:00
pre-commit-ci[bot] 0b345d22cc [pre-commit.ci] auto fixes from pre-commit.com hooks 
for more information, see https://pre-commit.ci
 2024-01-29 21:19:59 +00:00
pre-commit-ci[bot] 96a1094adb
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/psf/black: 23.12.1 → 24.1.1](https://github.com/psf/black/compare/23.12.1...24.1.1)
 2024-01-29 21:19:19 +00:00
Atsushi Togo 487937ab27
Merge pull request #329 from lan496/fix-import-OptimizeWarning 
Fix import location of OptimizeWarning
 2024-01-18 00:03:06 +09:00
lan496 f181dc90c6 Fix import location of OptimizeWarning 
scipy.optimize.optimize is deprecated and will be removed in
scipy>=2.0.0. This patch fixes the import of scipy's OptimizeWarning to
suppress DeprecationWarning.
 2024-01-17 19:28:01 +09:00
Atsushi Togo 7174beaec2
Merge pull request #328 from phonopy/refactor 
Added some typehints and wrote docstring in Primitive
 2024-01-14 16:49:05 +09:00
Atsushi Togo 030fffc4f6 Added some typehints and wrote docstring in Primitive 2024-01-14 16:40:44 +09:00
Atsushi Togo 1aaf6f0743
Merge pull request #326 from phonopy/random-disp 
(WIP) Extend feature of random displacements
 2024-01-12 19:05:25 +09:00