scnc
/
phono3py
mirror of https://github.com/phonopy/phono3py.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
2,621 Commits 6 Branches 83 Tags 67 MiB
Commit Graph

2621 Commits

Author SHA1 Message Date
Atsushi Togo ad9cdcc64b Merge branch 'develop' 2025-06-26 19:25:00 +09:00
Atsushi Togo ea6b96d594
Merge pull request #404 from phonopy/release 
Set version 3.17.0
 2025-06-26 19:05:42 +09:00
Atsushi Togo dff1e08232 Set version 3.17.0 2025-06-26 18:56:55 +09:00
Atsushi Togo a001c65e6c Update dependency of phonopy version 2025-06-26 10:58:57 +09:00
Atsushi Togo 0269254fb9
Merge pull request #403 from phonopy/run-test 
Commit to run tests on github
 2025-06-25 15:38:59 +09:00
Atsushi Togo b42f1c374c Commit to run tests on github 2025-06-25 14:43:21 +09:00
Atsushi Togo 9441266bbb Call symfc project for FD when phonopy-load and fc-calculator is blank 2025-06-25 14:41:26 +09:00
Atsushi Togo ac2653147e
Merge pull request #402 from phonopy/symfc-projector 
Use symfc-projector for FD when phono3py-load
 2025-06-24 15:38:18 +09:00
Atsushi Togo 22fa0e1862 Use symfc-projector for FD when phono3py-load 2025-06-24 15:25:26 +09:00
Atsushi Togo 3ee42f3b81
Merge pull request #400 from phonopy/merge-nac-cui-routines 
Merge cui traditional and phono3py-load rotines
 2025-06-23 16:55:13 +09:00
Atsushi Togo 072e195940 Adjustment to let both CUI and phno3py.load work nicely 2025-06-23 16:25:31 +09:00
Atsushi Togo 7f44ce3594 Merge produe fc routines in CUI 2025-06-23 15:04:08 +09:00
Atsushi Togo bb1012784d Merge CUI routines to handle NAC 2025-06-23 11:08:27 +09:00
Atsushi Togo d4dcd0465e
Merge pull request #399 from phonopy/cell-info 
Update following the change of collect_cell_info in phonopy
 2025-06-23 10:50:18 +09:00
Atsushi Togo 1a243e2316 Add from __future__ import annotations 2025-06-22 17:36:34 +09:00
Atsushi Togo 166f012147 Update following the change of collect_cell_info in phonopy 2025-06-22 17:33:22 +09:00
Atsushi Togo 1426752ad8
Merge pull request #398 from phonopy/refactor-settings-py 
Refactor settings.py following that of phonopy
 2025-06-17 20:37:11 +09:00
Atsushi Togo 9b88998e3a Add from __future__ import annotations 2025-06-17 20:07:42 +09:00
Atsushi Togo 1441cbc155 Refactor settings.py following that of phonopy 2025-06-17 20:03:31 +09:00
Atsushi Togo 36ae0c1ffb Merge branch 'develop' of github.com:phonopy/phono3py into develop 2025-06-17 15:59:35 +09:00
Atsushi Togo 518b6feebf Update phonopy version dependency 2025-06-17 15:59:25 +09:00
Atsushi Togo 685d5f5e55
Merge pull request #397 from phonopy/tune-rec2normal 
Performance optimization of reciprocal_to_normal in C
 2025-06-14 18:24:21 +09:00
Atsushi Togo 55c334e6c2 Minor code clean-up 2025-06-14 18:15:03 +09:00
Atsushi Togo 26cac3aef5 Performance optimization of reciprocal_to_normal in C 2025-06-14 18:07:46 +09:00
Atsushi Togo 200e1b92a9
Merge pull request #396 from phonopy/number-estimation-factor 
Add number_estimation_factor parameter for rd displacement generation
 2025-06-13 14:01:49 +09:00
Atsushi Togo 788fab3cdf Avoid writing files in running tests 2025-06-13 13:43:04 +09:00
Atsushi Togo e02e7c9921 Update test_random_disps_agno2 2025-06-13 13:38:22 +09:00
Atsushi Togo d601796e05 Add number_estimation_factor parameter for rd displacement generation 2025-06-13 12:57:02 +09:00
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