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4430 Commits

Author SHA1 Message Date
Atsushi Togo c56f4fda92 Merge branch 'develop' into rc 2024-06-19 10:17:58 +09:00
Atsushi Togo fce522dae2 Set version 2.24.3 2024-06-19 10:15:58 +09:00
Atsushi Togo 0e9db67e97
Merge pull request #370 from phonopy/numpy2 
Treatment for numpy 2.0
 2024-06-19 10:11:52 +09:00
Atsushi Togo e7214087c0 Merge branch 'numpy2-test' into numpy2 2024-06-19 10:07:30 +09:00
Atsushi Togo 342ffc015a Remove cp2k test and increase tolerance of dd_q0 test 2024-06-19 10:03:51 +09:00
Atsushi Togo 734fb79ab2 github workflow for numpy 2.0 update 2024-06-19 09:54:15 +09:00
Atsushi Togo 8b9de23ae7 Treatment for numpy 2.0 2024-06-19 09:47:19 +09:00
Atsushi Togo 4620e0e1c1 Merge branch 'master' into develop 2024-06-18 13:50:16 +09:00
Atsushi Togo f145482a03 Add from __future__ import annotations 2024-06-18 09:08:01 +09:00
Atsushi Togo 0f579609ef
Merge pull request #367 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2024-06-18 08:43:41 +09:00
pre-commit-ci[bot] 0276d3e934
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/pycqa/flake8: 7.0.0 → 7.1.0](https://github.com/pycqa/flake8/compare/7.0.0...7.1.0)
 2024-06-17 23:16:22 +00:00
Atsushi Togo 342b2c478d Merge branch 'rc' 2024-06-08 15:33:15 +09:00
Atsushi Togo 0a34bd1622 Merge branch 'develop' into rc 2024-06-08 15:30:15 +09:00
Atsushi Togo a608c33726
Merge pull request #365 from phonopy/v2.24.2 
V2.24.2
 2024-06-08 15:29:44 +09:00
Atsushi Togo d04ee49a68 Set version v2.24.2 2024-06-08 15:16:13 +09:00
Atsushi Togo 68bb0cbb36 Integrate symfc and set version v2.24.2 2024-06-08 15:15:46 +09:00
Atsushi Togo a7f9a82884 Merge branch 'rc' into develop 2024-06-07 20:03:03 +09:00
Atsushi Togo 2ae59d95db Merge branch 'rc' 2024-06-07 18:49:33 +09:00
Atsushi Togo 5f06390586 Merge branch 'develop' into rc 2024-06-07 18:47:24 +09:00
Atsushi Togo a5363e87b0
Merge pull request #364 from phonopy/release-v2.24.1 
Set version v2.24.1
 2024-06-07 18:46:33 +09:00
Atsushi Togo 411b43c4aa Set version v2.24.1 2024-06-07 18:40:41 +09:00
Atsushi Togo 20381a5817 Merge branch 'rc' into develop 2024-06-07 08:58:44 +09:00
Atsushi Togo 2ed5e7a1ba Merge branch 'rc' 2024-06-07 08:53:29 +09:00
Atsushi Togo 4e53d0fdca Merge branch 'develop' into rc 2024-06-07 08:50:33 +09:00
Atsushi Togo ad2d18fbb1
Merge pull request #363 from phonopy/release-v2.24.0 
Set version v2.24.0
 2024-06-07 08:49:52 +09:00
Atsushi Togo 1f8511786b Set version v2.24.0 2024-06-07 08:43:54 +09:00
Atsushi Togo 9c3f7df17b Update document 2024-06-06 10:11:59 +09:00
Atsushi Togo 80a6411740 Update NaCl-QE-q2r example data 2024-06-02 23:19:15 +09:00
Atsushi Togo a570cf27e6 Minor refactoring of PhonopyYamlLoader 2024-05-26 12:09:36 +02:00
Atsushi Togo 1120bd9019
Merge pull request #362 from phonopy/yaml-type2-dataset 
New phonopy-yaml format for type2 dataset
 2024-05-26 11:07:30 +02:00
Atsushi Togo c48d851d32 Implement new phonopy-yaml format for type2 dataset 2024-05-26 10:44:47 +02:00
Atsushi Togo 070fc5dfcf Move current type2 dataset yaml parser into a method 2024-05-25 22:05:55 +02:00
Atsushi Togo 89432ab47e Update doc for phonopy-yaml 2024-05-25 21:44:25 +02:00
Atsushi Togo 51bd2772d2 Update doc following #361 2024-05-24 18:06:53 +02:00
Atsushi Togo 4cfdd9369b
Merge pull request #360 from Andrew-S-Rosen/patch-1 
Allow for `pip install phonopy[plot]` to get plotting dependencies
 2024-05-24 08:29:29 +02:00
Andrew S. Rosen 2212a79926
Allow for `pip install phonopy[plot]` to get plotting dependencies 
Right now, if one wants to use the band structure plotting utilities, seekpath needs to be manually installed. To help with this and to aid in CI, it would be convenient to support a shorthand of `pip install phonopy[plot]` (or similar) to install the optional dependencies for plotting. This would also allow phonopy to restrict versions of `seekpath` if incompatibilities ever arose.
 2024-05-23 20:42:48 -07:00
Atsushi Togo b598c299cc Minor fix of phonopy-pdosplot 2024-05-20 15:06:01 +02:00
Atsushi Togo 2cf89768e2 Remove unnecessary lines after spglib v2 2024-05-20 15:05:11 +02:00
Atsushi Togo 61229705ae
Merge pull request #359 from Liang-jianxin/Liang-jianxin-patch-1 
fix a bug
 2024-05-13 13:47:13 +02:00
Liang Jianxin 63b2d55ca3
Update pwmat.py 2024-05-13 19:15:35 +08:00
pre-commit-ci[bot] c817ac866d [pre-commit.ci] auto fixes from pre-commit.com hooks 
for more information, see https://pre-commit.ci
 2024-05-13 11:11:49 +00:00
Liang Jianxin cf01b71f34
Update pwmat.py 
Conflict between reading magnetic moments from structure and tag MAGMOM,  reading magnetic moments are wrong and not used
 2024-05-13 19:01:42 +08:00
Atsushi Togo 9b58b1c58b
Merge pull request #358 from Liang-jianxin/develop 
support non-collinear magmom add for PWmat caculator
 2024-05-11 15:55:08 +02:00
pre-commit-ci[bot] bb610eeba0 [pre-commit.ci] auto fixes from pre-commit.com hooks 
for more information, see https://pre-commit.ci
 2024-05-11 11:27:13 +00:00
Liang Jianxin 7a86f52cf6
Update test_pwmat.py 2024-05-11 19:26:41 +08:00
pre-commit-ci[bot] 5e57b46e18 [pre-commit.ci] auto fixes from pre-commit.com hooks 
for more information, see https://pre-commit.ci
 2024-05-11 11:16:03 +00:00
Liang Jianxin b9014dc1f3
Update test_pwmat.py 2024-05-11 18:43:43 +08:00
Liang Jianxin 30174888cc
Update Si-pwmat.yaml 2024-05-11 18:23:44 +08:00
Liang Jianxin 50906515ce
Update pwmat.py 
fix  a bug
 2024-05-11 17:42:58 +08:00
Liang Jianxin 7f9c12593f
Update pwmat.py 2024-05-11 17:18:35 +08:00