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 |
Atsushi Togo
|
9f679776c2
|
Allow dot access to spglib dataset to be compatible with spglib >= v2.5
|
2024-08-22 19:01:11 +09:00 |
Atsushi Togo
|
c57ffc8240
|
Merge branch 'develop' of github.com:phonopy/phonopy into develop
|
2024-08-22 18:02:24 +09:00 |
Atsushi Togo
|
2e20ac9785
|
Merge pull request #413 from janosh/spglib-dict-interface-depr-warning
Address `spglib` dict interface `DeprecationWarnings`
|
2024-08-22 17:59:30 +09:00 |
Atsushi Togo
|
81a50430a9
|
Fix _get_cell_info to treat non-phonopy-yaml mode
|
2024-08-22 16:10:13 +09:00 |