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3628 Commits

Author SHA1 Message Date
Atsushi Togo 7e4d1e0a2e Merge branch 'rc' 2021-07-08 22:41:48 +09:00
Atsushi Togo 7a3ce25510 Merge branch 'develop' into rc 2021-07-08 22:38:30 +09:00
Atsushi Togo 31127363ca Update document for v2.11.0 2021-07-08 22:38:14 +09:00
Atsushi Togo 358f89ef77 Set version v2.11.0 2021-07-08 22:36:15 +09:00
Atsushi Togo edd88b2095 Minor update of docstring of shortest_vectors 2021-07-08 22:35:43 +09:00
Atsushi Togo 54271f5548 Add --dense-svecs option. 2021-07-08 15:20:18 +09:00
Atsushi Togo 34df0c925e Merge branch 'new-svecs' into develop 2021-07-06 16:36:57 +09:00
Atsushi Togo 911b863a47 Wrote docstrings and updated for deprecated warnings. 2021-07-06 16:36:37 +09:00
Atsushi Togo 3a1ad81a62 Update python version of dynmat-to-fc for dense svecs array. 2021-07-06 16:28:13 +09:00
Atsushi Togo 316888b309 Derivative of dynamical matrix C backend was changed to work with dense sevecs array 2021-07-06 13:18:29 +09:00
Atsushi Togo 0dbf497079 Add /test_derivative_dynmat.py 2021-07-06 11:46:34 +09:00
Atsushi Togo 94097ae588 Dynamical matrix C backend was changed to work with dense sevecs array 2021-07-05 23:11:30 +09:00
Atsushi Togo 322f6e4fee Made interface store_dense_svecs in API and loader 2021-07-05 19:35:49 +09:00
Atsushi Togo b558678a39 Removed experimental implementation of rotational invariance check 2021-07-05 15:27:34 +09:00
Atsushi Togo 41386c9577 Made cutoff_force_constants accept store_in_dense_array 2021-07-05 14:37:53 +09:00
Atsushi Togo 23282307e8 Add an argument of store_dense_vectors to get_primitive 2021-07-05 13:35:35 +09:00
Atsushi Togo 85a805c22a Update docstrings of Supercell class 2021-07-05 11:50:59 +09:00
Atsushi Togo 07ba79e04a Update docstrings of Primitive class 2021-07-05 10:05:01 +09:00
Atsushi Togo c60cf03fd6 Update docstrings in cells.py 2021-07-02 22:59:30 +09:00
Atsushi Togo ac7b9428e1 Fix DeprecationWarning parts. 2021-06-15 15:35:10 +09:00
Atsushi Togo 5e3578ad68 Wrote docstrings in DynamcalMatrixWang class 2021-06-15 15:23:34 +09:00
Atsushi Togo 20270f5bfc Wrote docstrings in DynamcalMatrixGL class 2021-06-15 15:15:55 +09:00
Atsushi Togo 3dfdc6d58c Wrote docstrings in DynamcalMatrixNAC class 2021-06-15 14:30:32 +09:00
Atsushi Togo 0a7ee932f4 Merge branch 'develop' of github.com:phonopy/phonopy into develop 2021-06-15 09:44:52 +09:00
Atsushi Togo fe6ea2e431 Wrote docstrings in DynamcalMatrix class 2021-06-15 09:44:44 +09:00
Atsushi Togo 3f16a39da5 Update docstrings in grid_points.py 2021-06-10 16:21:00 +09:00
Atsushi Togo a2602654ba Merge branch 'rc' into develop 2021-06-10 11:10:56 +09:00
Atsushi Togo 944f07da07 Merge branch 'rc' 2021-06-10 11:10:00 +09:00
Atsushi Togo 726481b4ae Merge develop branch 2021-06-10 11:06:58 +09:00
Atsushi Togo e7cdc74bd3 Update document and version for v2.10.0 2021-06-10 11:04:58 +09:00
Atsushi Togo 489c26ce43 Fix the issue #144 2021-06-10 10:52:00 +09:00
Atsushi Togo 95ae59e0dc Merge branch 'develop' of github.com:phonopy/phonopy into develop 2021-06-10 10:50:39 +09:00
Atsushi Togo e71117818e Writing docstrings in BulkModulus and QHA classes. 2021-06-10 10:44:33 +09:00
Atsushi Togo e884e918e9 Update tests to remove DeprecationWarning 2021-06-08 19:06:35 +09:00
Atsushi Togo a61875e6fc Refactor band structure code 2021-06-08 17:51:00 +09:00
Atsushi Togo 3b1a82e799 Merge branch 'refactorig' into develop 2021-06-08 13:20:58 +09:00
Atsushi Togo b858ff0b76 Refactored Phonopy class. 2021-06-08 13:20:40 +09:00
Atsushi Togo 082ff39ba7 Under refactoring of Phonopy class 2021-06-06 22:50:40 +09:00
Atsushi Togo 8762bca20e Minor refactoring after PR #149. 2021-05-31 14:21:55 +09:00
Atsushi Togo a965d836e9
Merge pull request #149 from kgmat/develop 
QHA :: Addition of a function to write 'fitted' helmholtz_volume to gnuplot style file
 2021-05-31 14:13:09 +09:00
djmolikst bfa0c36075 write fitted helmholts_volume to gnuplot style file 2021-05-29 14:54:19 +05:30
neukirchen-212 9e8c3e227a Merge branch 'phonopy:develop' into develop 2021-05-28 22:38:39 +02:00
neukirchen-212 61bb57bdc6
We do not do that yet; I was a bit overzealous in adding our reference. 2021-05-28 22:38:18 +02:00
Atsushi Togo ccd60ed114 Loosen tolerance of a QHA test 2021-05-22 14:25:37 +09:00
Atsushi Togo 51e1287ef3 Loosen tolerance of a QHA test 2021-05-22 14:16:23 +09:00
Atsushi Togo 3dc1088d52 Wrote a QHA test 2021-05-22 14:10:10 +09:00
Atsushi Togo 24a8de26a4 Fix QHA test 2021-05-21 22:24:16 +09:00
Atsushi Togo 36e7d172e4 Merge branch 'merge-qha-docstring' into develop 2021-05-21 22:20:36 +09:00
Atsushi Togo 86d4864641 Merge branch 'fix-qha-polyfit' into merge-qha-docstring 2021-05-21 22:19:43 +09:00
Atsushi Togo 92c2c79d12 Writing tests for QHA 2021-05-21 22:17:24 +09:00