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phono3py
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1455 Commits

Author SHA1 Message Date
Atsushi Togo 0e6d455bd7
Merge pull request #58 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2021-12-07 08:02:57 +09:00
pre-commit-ci[bot] 5a6d06811b
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/psf/black: 21.11b1 → 21.12b0](https://github.com/psf/black/compare/21.11b1...21.12b0)
 2021-12-06 22:00:33 +00:00
Atsushi Togo 247da468ff
Merge pull request #57 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2021-11-23 08:15:18 +09:00
pre-commit-ci[bot] b728d7cc29
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/psf/black: 21.10b0 → 21.11b1](https://github.com/psf/black/compare/21.10b0...21.11b1)
 2021-11-22 21:32:54 +00:00
Atsushi Togo c021bc64d9
Merge pull request #56 from phonopy/follow-phonopy-562d47ee 
Follow change of phonopy 562d47ee
 2021-11-20 10:24:05 +09:00
Atsushi Togo eadb07b839 Follow change of phonopy 562d47ee 2021-11-20 10:18:04 +09:00
Atsushi Togo f0a63c395b
Merge pull request #55 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2021-11-16 10:27:29 +09:00
pre-commit-ci[bot] 13189e5fa1
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/pycqa/isort: 5.10.0 → 5.10.1](https://github.com/pycqa/isort/compare/5.10.0...5.10.1)
 2021-11-15 21:13:55 +00:00
Atsushi Togo d649a72ca7
Merge pull request #54 from phonopy/magmom 
Magmom support
 2021-11-15 21:23:37 +09:00
Atsushi Togo 3800d31a9f Disable writing disp_fc3.yaml and disp_fc2.yaml 
To re-enable writing, set write_disp_yaml=True at create_phono3py_supercells.
 2021-11-15 21:05:05 +09:00
Atsushi Togo 22b7d846b5 Implementing to support magnetic moments 2021-11-14 21:45:43 +09:00
Atsushi Togo c0f1d36c38 Disabled -d, --dim, --dim-fc2 for phono3py-load command options, and added magmom option 2021-11-14 18:03:55 +09:00
Atsushi Togo e6d4a026db Minor refactoring 2021-11-10 12:40:11 +09:00
Atsushi Togo a8ca8a4db9 Minor generalization of get_additional_info_to_write_fc2_supercells 2021-11-10 12:39:57 +09:00
Atsushi Togo 5748b1c147 Minor generalization of Phono3pyYaml 2021-11-10 12:39:09 +09:00
Atsushi Togo 9339e727a7
Merge pull request #52 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2021-11-09 08:51:13 +09:00
pre-commit-ci[bot] 7462ff56d3
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/pycqa/isort: 5.9.3 → 5.10.0](https://github.com/pycqa/isort/compare/5.9.3...5.10.0)
 2021-11-08 20:58:02 +00:00
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 e775ae8f7c Merge branch 'rc' into develop 2021-11-03 10:35:23 +09:00
Atsushi Togo a8cbfb0421 Merge branch 'rc' 2021-11-03 10:26:54 +09:00
Atsushi Togo e943ae1dd1 Merge branch 'develop' into rc 2021-11-03 10:21:40 +09:00
Atsushi Togo 28dc6efe47 Update version number (v2.1.0) and changelog. 2021-11-03 09:56:21 +09:00
Atsushi Togo 5fea85e0c6 Update python and package version requirements 2021-11-02 22:53:53 +09:00
Atsushi Togo febccc9fe8
Merge pull request #51 from phonopy/refactoring 
Refactoring and bug fix of direct solition
 2021-11-02 22:24:25 +09:00
Atsushi Togo fa83274c2b Update test_kappa_LBTE.py 2021-11-02 22:18:48 +09:00
Atsushi Togo 69122431e7 Refactoring 2021-11-02 22:08:54 +09:00
Atsushi Togo 54d4ddab6f Fix direct solution 
This is considered a critical bug of the direct solution. Permutation
symmetry of ph-ph intraction strength was considered only between
q1 and q2 (among three q-points q0, q1, q2) though it should be between
q1-b1 and q2-b2 (b1 and b2 denote their band indices).
This was fixed.
 2021-11-02 22:03:26 +09:00
Atsushi Togo eff9f1bca9
Merge pull request #50 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2021-11-02 07:25:00 +09:00
pre-commit-ci[bot] e7d7bf99c9
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/psf/black: 21.9b0 → 21.10b0](https://github.com/psf/black/compare/21.9b0...21.10b0)
 2021-11-01 21:06:16 +00:00
Atsushi Togo 694ddd2b90 Minor refactoring 2021-10-31 22:43:12 +09:00
Atsushi Togo d99dd4d598 Update phonopy version dependency 2021-10-29 15:59:55 +09:00
Atsushi Togo c3246c0384
Merge pull request #49 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2021-10-26 08:47:54 +09:00
pre-commit-ci[bot] b37af72baf
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/pycqa/isort: 5.8.0 → 5.9.3](https://github.com/pycqa/isort/compare/5.8.0...5.9.3)
 2021-10-25 20:14:34 +00:00
Atsushi Togo b4ce2730e5 Changed to python3 style classes. 2021-10-23 18:22:37 +09:00
Atsushi Togo 3f804f95e4 Update following the change of phonopy 2021-10-23 14:51:45 +09:00
Atsushi Togo 9a30bff12d Minor updates 2021-10-23 11:43:35 +09:00
Atsushi Togo 53c90add93 Introduce isort 2021-10-23 11:35:40 +09:00
Atsushi Togo 239965e961 Group velocity avaraging in conductivity 2021-10-22 17:56:34 +09:00
Atsushi Togo 73548808c5 Minor refactorings 2021-10-22 12:23:04 +09:00
Atsushi Togo 923487c2bc Minor refactorings 2021-10-22 10:04:47 +09:00
Atsushi Togo fa922b30a2
Merge pull request #48 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2021-10-19 07:31:03 +09:00
pre-commit-ci[bot] a7da15fc5a
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/pycqa/pydocstyle: 6.0.0 → 6.1.1](https://github.com/pycqa/pydocstyle/compare/6.0.0...6.1.1)
 2021-10-18 19:52:21 +00:00
Atsushi Togo da13eaf2a4 Update README.md to explain pre-commit. 2021-10-17 12:24:02 +09:00
Atsushi Togo bf2cfe0033 Set tests on python versions 2021-10-16 14:47:45 +09:00
Atsushi Togo f642b2b1d6
Merge pull request #47 from phonopy/refactoring 
Refactoring
 2021-10-16 13:21:41 +09:00
Atsushi Togo 994bda2f36 Refactoring using pre-commit setting 2021-10-15 19:30:08 +09:00
Atsushi Togo 1cc5e03c27 Refactoring using pre-commit setting 2021-10-15 16:49:41 +09:00
Atsushi Togo 55df7fb796 Formatted. 2021-10-12 18:12:56 +09:00
Atsushi Togo 117fe05c24 Update docstring and appy formatter. 2021-10-12 17:57:32 +09:00