scnc
/
phonopy
mirror of https://github.com/phonopy/phonopy.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
4,430 Commits 5 Branches 85 Tags 71 MiB
Commit Graph

4430 Commits

Author SHA1 Message Date
Atsushi Togo d3bb990d50
Merge pull request #430 from naik-aakash/add_scipy 
add scipy to dependencies (needed for qha tests)
 2024-09-18 14:48:23 +09:00
Atsushi Togo 230e2503fc Update doc to indicate scipy as a dependency 2024-09-18 14:43:45 +09:00
naik-aakash 393bb5dde7 add scipy to dependencies (needed for qha tests) 2024-09-18 07:27:25 +02:00
Atsushi Togo 35ba3927c4
Merge pull request #429 from naik-aakash/gruneisen_api_update 
add filename arg to write yaml for mesh and bs
 2024-09-18 14:21:46 +09:00
naik-aakash 484299f532 Revert "fix dependencies (scipy needs for qha tests)" 
This reverts commit c8065641ea.
 2024-09-18 07:09:13 +02:00
naik-aakash c8065641ea fix dependencies (scipy needs for qha tests) 2024-09-17 16:07:28 +02:00
naik-aakash 2581523252 add filename arg to write hdf5 mesh 2024-09-17 15:42:17 +02:00
naik-aakash f7e60ae83e add filename arg to write yaml for mesh and bs 2024-09-17 15:36:16 +02:00
Atsushi Togo 1cd8cfd41d
Merge pull request #428 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2024-09-17 09:49:14 +09:00
pre-commit-ci[bot] a667c02ded
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/astral-sh/ruff-pre-commit: v0.6.4 → v0.6.5](https://github.com/astral-sh/ruff-pre-commit/compare/v0.6.4...v0.6.5)
 2024-09-16 23:19:45 +00:00
Atsushi Togo 29b1ecb132
Merge pull request #427 from nicholascheng94/develop 
Fix NAC correction for OpenMP
 2024-09-13 19:29:05 +09:00
Atsushi Togo ada5786f9e Add test for q-points mode at Gamma with q-direction 2024-09-13 19:24:22 +09:00
Nicholas Cheng 2bbcbd2b79
Fix NAC correction for OpenMP 2024-09-13 15:27:16 +08:00
Atsushi Togo a7eebe6dd6 Minor update of documentation 2024-09-13 15:04:20 +09:00
Atsushi Togo 46dda9656d Merge branch 'develop' 2024-09-12 18:35:29 +09:00
Atsushi Togo 6aafd9ce78
Merge pull request #424 from phonopy/release 
Set version 2.28.0
 2024-09-12 18:33:41 +09:00
Atsushi Togo 4be79b4bc7 Set version 2.28.0 2024-09-12 18:29:48 +09:00
Atsushi Togo 7e45094a17 Merge branch 'develop' of github.com:phonopy/phonopy into develop 2024-09-10 15:51:24 +09:00
Atsushi Togo f7e12084ab Simplify get_dot_access_dataset 2024-09-10 15:51:14 +09:00
Atsushi Togo 74c112633f
Merge pull request #422 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2024-09-10 08:40:56 +09:00
pre-commit-ci[bot] 35c230fa69
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/astral-sh/ruff-pre-commit: v0.6.3 → v0.6.4](https://github.com/astral-sh/ruff-pre-commit/compare/v0.6.3...v0.6.4)
 2024-09-09 23:15:23 +00:00
Atsushi Togo 360a14b0da Minor fix of documentation 2024-09-05 20:57:39 +09:00
Atsushi Togo 4189bb09a7
Merge pull request #421 from phonopy/pypolymlp 
Implement pypolymlp CUI interface
 2024-09-05 16:30:06 +09:00
Atsushi Togo e59ebdb8aa Implement pypolymlp CUI interface 2024-09-05 16:25:35 +09:00
Atsushi Togo a25ad524e7 Remove unnecessary line 2024-09-05 10:57:50 +09:00
Atsushi Togo 6fb31390bc Merge branch 'develop' of github.com:phonopy/phonopy into develop 2024-09-04 17:28:04 +09:00
Atsushi Togo 8716851f06 pypolymlp data size control 2024-09-04 17:27:29 +09:00
Atsushi Togo bf0d11d4bb Update for reading pypolymlp MLPs from file 2024-09-03 20:14:06 +09:00
Atsushi Togo be109c345b
Merge pull request #419 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2024-09-03 10:24:28 +09:00
pre-commit-ci[bot] 2bafa72ad4
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/astral-sh/ruff-pre-commit: v0.6.2 → v0.6.3](https://github.com/astral-sh/ruff-pre-commit/compare/v0.6.2...v0.6.3)
 2024-09-02 23:08:36 +00:00
Atsushi Togo 9edcb8bcd5 Fix test of check_symmetry 2024-09-01 10:39:23 +09:00
Atsushi Togo c013a19920 Fix check_symmetry in case when phonopy.yaml is given 2024-09-01 10:25:59 +09:00
Atsushi Togo 1a458b2c24 Minor update of phonopy-bandplot 2024-08-27 14:09:07 +09:00
Atsushi Togo 1c4d9fd90f
Merge pull request #418 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2024-08-27 09:30:22 +09:00
Atsushi Togo 681b6a6457
Merge pull request #417 from phonopy/qe 
Extended chemical symbols for PhonopyAtoms class
 2024-08-27 09:29:48 +09:00
pre-commit-ci[bot] 534e62c8eb
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/astral-sh/ruff-pre-commit: v0.6.1 → v0.6.2](https://github.com/astral-sh/ruff-pre-commit/compare/v0.6.1...v0.6.2)
 2024-08-26 23:34:49 +00:00
Atsushi Togo e1d62d0c1d Extended symbol handling in PhonopyYaml 2024-08-26 13:40:48 +09:00
Atsushi Togo 62ec7cdc70 Update doc 2024-08-26 10:28:53 +09:00
Atsushi Togo 5839520fc2 Add tests for extended symbol support in PhonopyAtoms 2024-08-25 19:27:15 +09:00
Atsushi Togo b92dbd7deb Check special symbol format in split_symbol_and_index 2024-08-25 17:49:55 +09:00
Atsushi Togo 9c8637fa73 Prefer symbols to numbers when creating PhonopyAtoms 2024-08-25 17:11:02 +09:00
Atsushi Togo a2dfe047ac Experimental implementation of ATOMIC_SPECIES like H1, C2 in QE interface 2024-08-24 13:31:04 +09:00
Atsushi Togo 7fac9a33e6 Merge branch 'develop' 2024-08-23 12:05:28 +09:00
Atsushi Togo 8b3e63946f
Merge pull request #416 from phonopy/release 
Set version 2.27
 2024-08-23 12:02:00 +09:00
Atsushi Togo 4410a0a298 Set version 2.27 2024-08-23 11:57:34 +09:00
Atsushi Togo b690f671b9 Minor fix of symfc interface 2024-08-23 11:26:53 +09:00
Atsushi Togo cbbbe1976c Add type hint to Symmetry.dataset 2024-08-23 11:00:52 +09:00
Atsushi Togo 98fcf30f97 Use spglib.spg_get_version() instead of spglib.get_version() 2024-08-23 10:46:28 +09:00
Atsushi Togo caa4a89e9a
Merge pull request #414 from phonopy/spglib 
Spglib < v2.5 treatment after #413
 2024-08-22 19:26:42 +09:00
Atsushi Togo 504aa59216 Avoid using __contains__ for spglib dataset 2024-08-22 19:21:19 +09:00