scnc
/
phono3py
mirror of https://github.com/phonopy/phono3py.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
2,593 Commits 6 Branches 83 Tags 67 MiB
Commit Graph

2593 Commits

Author SHA1 Message Date
Atsushi Togo bbd055d9b7 Merge branch 'develop' 2025-06-12 16:22:01 +09:00
Atsushi Togo dd60053a74
Merge pull request #395 from phonopy/release 
Set version 3.16.0
 2025-06-12 11:57:54 +09:00
Atsushi Togo c3a755ecb0 Set version 3.16.0 2025-06-12 11:31:02 +09:00
Atsushi Togo 1ec0116c10
Merge pull request #393 from phonopy/tune-recip2normal 
Introduce memorization in reciprocal_to_normal for optimization
 2025-06-11 12:57:59 +09:00
Atsushi Togo e4f37dba71 Zero clear of temporary array 2025-06-11 12:47:58 +09:00
Atsushi Togo cedd2477d8 Remove unused variables 2025-06-11 09:59:15 +09:00
Atsushi Togo 29cda14982 Replace memset 2025-06-11 09:56:42 +09:00
Atsushi Togo 5f75510927 Introduce memorization in eciprocal_to_normal for performance optimization 2025-06-11 09:44:34 +09:00
Atsushi Togo a3b8ad3dbd
Merge pull request #392 from phonopy/fix-distance-in-BZ 
Fix distance calculation in BZ
 2025-06-10 18:41:28 +09:00
Atsushi Togo 71bb34aa4a Fix distance calculation in BZ 2025-06-10 18:32:13 +09:00
Atsushi Togo ea1d083056
Merge pull request #391 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2025-06-10 10:28:21 +09:00
pre-commit-ci[bot] 13c83d6d6a
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/astral-sh/ruff-pre-commit: v0.11.12 → v0.11.13](https://github.com/astral-sh/ruff-pre-commit/compare/v0.11.12...v0.11.13)
 2025-06-09 20:42:14 +00:00
Atsushi Togo 2d30f9baf0 Fix comment in reciprocal_to_normal.c 2025-06-09 16:05:46 +09:00
Atsushi Togo 8bf63c030c
Merge pull request #390 from phonopy/fc3-cutoff-in-fdf5 
Add fc3_cutoff entry in fc3.hdf5
 2025-06-06 18:23:30 +09:00
Atsushi Togo 3eab5fbcbe Add fc3_cutoff entry in fc3.hdf5 2025-06-06 18:14:19 +09:00
Atsushi Togo 2e67d46379
Merge pull request #389 from phonopy/fc3-non-zero-indices 
Run ph-ph interaction calculation with fc3-nonzero-indices
 2025-06-06 13:21:17 +09:00
Atsushi Togo cbd410ac4c Run ph-ph interaction calculation with fc3-nonzero-indices 2025-06-06 13:05:44 +09:00
Atsushi Togo 748a9692aa
Merge pull request #388 from phonopy/refactor-read-write-fc3-fc2 
Refactor reading and writing fc2 and fc3
 2025-06-05 18:15:17 +09:00
Atsushi Togo 48f52c762c Refactor reading and writing fc2 and fc3 2025-06-05 18:07:18 +09:00
Atsushi Togo 83a96ebce6 Minor refactoring 2025-06-05 17:13:45 +09:00
Atsushi Togo ca30fcc101 Minor refactoring 2025-06-05 16:56:37 +09:00
Atsushi Togo c4a70293d2
Merge pull request #387 from phonopy/fc3-nonzero-indices 
Write fc3_nonzero_indices in fc3.hdf5
 2025-06-05 16:34:52 +09:00
Atsushi Togo 731ea60afe Update test_phono3py_load_with_typeII_dataset 2025-06-05 16:27:14 +09:00
Atsushi Togo 2732a1a0f0 Write fc3_nonzero_indices in fc3.hdf5 2025-06-05 16:23:26 +09:00
Atsushi Togo d202f2c27b
Merge pull request #386 from phonopy/fc3-nonzero-indices 
Add Phono3py.fc3_nonzero_indices
 2025-06-04 17:50:16 +09:00
Atsushi Togo 8d0db5c396 Add Phono3py.fc3_nonzero_indices 2025-06-04 17:40:45 +09:00
Atsushi Togo 03a26d1b6d Add self._fc3_nonzero_elems in API 2025-06-03 18:09:34 +09:00
Atsushi Togo 6a1a1a984a
Merge pull request #385 from phonopy/refactor-conductivity 
Refactor conductivity
 2025-06-03 15:40:42 +09:00
Atsushi Togo 238c537f31 [refactoring of conductivity] Wigner LBTE 2025-06-03 15:28:28 +09:00
Atsushi Togo 300e08d1d3 [refactoring of conductivity] Wigner RTA 2025-06-03 14:42:57 +09:00
Atsushi Togo 28dc226ee9
Merge pull request #384 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2025-06-03 10:51:48 +09:00
pre-commit-ci[bot] 91c9c5c619
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/astral-sh/ruff-pre-commit: v0.11.11 → v0.11.12](https://github.com/astral-sh/ruff-pre-commit/compare/v0.11.11...v0.11.12)
 2025-06-02 21:00:32 +00:00
Atsushi Togo 8be1b4cf95 [refactoring of conductivity] LBTE full-colmat 2025-06-02 17:00:09 +09:00
Atsushi Togo 18dac50c78 [refactoring of conductivity] LBTE 2025-06-02 08:48:54 +09:00
Atsushi Togo bcc4227415 [refactoring of conductivity] RTA 2025-06-02 08:26:59 +09:00
Atsushi Togo 39f4d09e24
Merge pull request #383 from phonopy/typehints 
Improve type hints
 2025-06-01 18:13:46 +09:00
Atsushi Togo 7122307413 Minor fix for type annotation 2025-06-01 09:20:15 +09:00
Atsushi Togo d0101dbb4b Improve type hints 2025-05-30 17:30:24 +09:00
Atsushi Togo 91ae3b89fc
Merge pull request #382 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2025-05-27 07:21:28 +09:00
pre-commit-ci[bot] 8a606ebf13
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/astral-sh/ruff-pre-commit: v0.11.10 → v0.11.11](https://github.com/astral-sh/ruff-pre-commit/compare/v0.11.10...v0.11.11)
 2025-05-26 20:43:46 +00:00
Atsushi Togo d86b3ed24d Update document to read pp-*.hdf5 and handling triplets 2025-05-20 19:30:21 +09:00
Atsushi Togo 9fc5186267 Update document to read pp-*.hdf5 and handling triplets 2025-05-20 19:20:24 +09:00
Atsushi Togo 16957da192
Merge pull request #381 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2025-05-20 07:24:37 +09:00
pre-commit-ci[bot] d8b2a2cd83
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/astral-sh/ruff-pre-commit: v0.11.9 → v0.11.10](https://github.com/astral-sh/ruff-pre-commit/compare/v0.11.9...v0.11.10)
 2025-05-19 20:45:28 +00:00
Atsushi Togo 8d0785c191 Minor fix 2025-05-17 18:56:51 +09:00
Atsushi Togo bacf5c2c5f Minor fix 2025-05-17 18:06:11 +09:00
Atsushi Togo 8ed85bff78
Merge pull request #379 from phonopy/symfc-memsize 
Refine behaviour of symfc-memsize
 2025-05-17 11:22:16 +09:00
Atsushi Togo e10b20260a Refine behaviour of symfc-memsize 2025-05-16 22:35:48 +09:00
Atsushi Togo 4a735f317e
Merge pull request #378 from phonopy/option-memsize 
Add CUI option for rd=auto along with symfc memsize
 2025-05-16 13:19:09 +09:00
Atsushi Togo cc0879dde0 Add tests 2025-05-16 08:54:22 +09:00