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2272 Commits

Author SHA1 Message Date
Atsushi Togo bfb4eae80e Merge branch 'rc' into develop 2024-06-07 16:40:33 +09:00
Atsushi Togo 10b04a06f8 Merge branch 'rc' 2024-06-07 16:36:57 +09:00
Atsushi Togo c370218fea Merge branch 'develop' into rc 2024-06-07 16:34:31 +09:00
Atsushi Togo c834aa28e0
Merge pull request #234 from phonopy/fix-typehint 
Set version v3.1.1
 2024-06-07 16:20:04 +09:00
Atsushi Togo 5479459e51 Set version v3.1.1 2024-06-07 16:10:16 +09:00
Atsushi Togo 5d1efbcf30 Merge branch 'rc' into develop 2024-06-07 14:26:42 +09:00
Atsushi Togo cd704e073f Merge branch 'rc' 2024-06-07 14:25:47 +09:00
Atsushi Togo 44b80f60f9 Merge branch 'develop' into rc 2024-06-07 14:22:52 +09:00
Atsushi Togo 6de7b822b4
Merge pull request #233 from phonopy/release-3.1.0 
Set version v3.1.0
 2024-06-07 11:54:42 +09:00
Atsushi Togo 012a24918e Set version v3.1.0 2024-06-07 11:45:42 +09:00
Atsushi Togo f8bf6f40b3 Merge branch 'rc' into develop 2024-06-07 08:32:18 +09:00
Atsushi Togo e3478cabcf Merge branch 'rc' 2024-06-07 08:31:19 +09:00
Atsushi Togo 44f43c1a84 Merge branch 'develop' into rc 2024-06-07 08:27:53 +09:00
Atsushi Togo 8b17707705
Merge pull request #232 from phonopy/release-v3.0.4 
Set version v3.0.4
 2024-06-07 08:27:18 +09:00
Atsushi Togo c88554b7a3 Set version v3.0.4 2024-06-07 08:19:01 +09:00
Atsushi Togo f504ede71d
Merge pull request #231 from phonopy/fix-ph3py-yaml 
Fix broken data structure related to phonon_supercell_matrix etc
 2024-06-07 08:11:57 +09:00
Atsushi Togo 46cc0a4a4b Fix broken data structure related to phonon_supercell_matrix etc 2024-06-07 08:03:22 +09:00
Atsushi Togo 4dd48f584d
Merge pull request #230 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2024-06-04 09:53:50 +09:00
pre-commit-ci[bot] 912137b571
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/Takishima/cmake-pre-commit-hooks: v1.9.5 → v1.9.6](https://github.com/Takishima/cmake-pre-commit-hooks/compare/v1.9.5...v1.9.6)
 2024-06-03 22:55:02 +00:00
Atsushi Togo 5304765169
Merge pull request #229 from phonopy/yaml-type2-dataset 
New phono3py yaml for type2 dataset
 2024-05-26 12:28:16 +02:00
Atsushi Togo 6524c467db Implement new phono3py-yaml format for type2 dataset 2024-05-26 12:11:15 +02:00
Atsushi Togo 247b84f695 Merge branch 'develop' into publish-gh-pages 2024-05-09 13:09:13 +02:00
Atsushi Togo bd9bfae256 Update top web page 2024-05-09 13:08:59 +02:00
Atsushi Togo 4132db5eca Merge branch 'develop' into publish-gh-pages 2024-05-04 09:42:45 +02:00
Atsushi Togo d57feb3e90 Merge branch 'rc' into develop 2024-05-04 09:42:28 +02:00
Atsushi Togo a0f886b0db Merge branch 'rc' 2024-05-04 09:41:44 +02:00
Atsushi Togo aef9615922 Merge branch 'develop' into rc 2024-05-04 09:39:19 +02:00
Atsushi Togo c1718681d8
Merge pull request #226 from phonopy/v3.0.3 
Set version 3.0.3
 2024-05-04 09:38:32 +02:00
Atsushi Togo a46d442b22 Set version 3.03 2024-05-04 09:24:29 +02:00
Atsushi Togo fdf2737f64
Merge pull request #224 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2024-04-30 14:10:51 +09:00
Atsushi Togo 7969b5471a
Merge pull request #225 from phonopy/get-energies-api 
Add supercell_energies attributes in API
 2024-04-30 11:52:17 +09:00
Atsushi Togo 7ac84c035f Minor fix 2024-04-30 11:35:30 +09:00
Atsushi Togo 1d35ca216f Add tests for supercell_energies and forces attributes of API 2024-04-30 10:53:53 +09:00
pre-commit-ci[bot] 1e4693f526
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/psf/black: 24.4.0 → 24.4.2](https://github.com/psf/black/compare/24.4.0...24.4.2)
 2024-04-29 23:14:06 +00:00
Atsushi Togo eecc4b3ceb Add Si test data 2024-04-29 22:42:58 +09:00
Atsushi Togo 3d12c0688d Add Si vasprun.xml test data 2024-04-29 22:38:27 +09:00
Atsushi Togo 1a78ab9ec3 Getter and setter of supercell energies in API 2024-04-29 17:15:17 +09:00
Atsushi Togo e0a1dfa677
Merge pull request #223 from phonopy/include-supercell-energy-in-yaml 
Supercell energies in type-2 dataset
 2024-04-29 15:35:00 +09:00
Atsushi Togo dd1dbe81bc Supercell energies in type-2 dataset 2024-04-29 11:52:46 +09:00
Atsushi Togo 7b0d8f6a56
Merge pull request #222 from phonopy/energy-in-dataset 
Energy in dataset
 2024-04-29 08:40:58 +09:00
Atsushi Togo 13c401dc76 Write phono3py_params.yaml when parsing calculator result 2024-04-28 22:18:05 +09:00
Atsushi Togo 57cc9b1335 Refactor phono3py_script.py 2024-04-28 15:11:51 +09:00
Atsushi Togo aea7e4fc58 Fix in writing perfect phonon supercell to calculator structure file 2024-04-28 10:55:57 +09:00
Atsushi Togo 78e94a4a5b Merge branch 'develop' into publish-gh-pages 2024-04-21 16:31:48 +09:00
Atsushi Togo 4c1412c754 Merge branch 'rc' into develop 2024-04-21 14:58:49 +09:00
Atsushi Togo 47d76a7840 Merge branch 'rc' 2024-04-21 14:58:02 +09:00
Atsushi Togo 3b5bb5f1ac Merge branch 'develop' into rc 2024-04-21 14:55:56 +09:00
Atsushi Togo 695fa15fe4
Merge pull request #221 from phonopy/version302 
Release version 3.0.2
 2024-04-21 14:55:30 +09:00
Atsushi Togo 7ae85c093f Set version 3.0.2 2024-04-21 14:02:37 +09:00
Atsushi Togo e6dacb4d18 Minor refactoring 2024-04-21 14:02:28 +09:00