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2461 Commits

Author SHA1 Message Date
Atsushi Togo dbffe1dd43 Merge branch 'rc' 2018-05-28 10:16:00 +09:00
Atsushi Togo bb06063e99 Merge branch 'develop' into rc 2018-05-28 10:15:45 +09:00
Atsushi Togo 8b1f38408f Merge branch 'rehnd-master' into develop 2018-05-27 17:50:42 +09:00
Atsushi Togo 2768c47272 Fix Danny Rehn's commit of irreps datasets and add tests on them 2018-05-27 17:50:29 +09:00
Atsushi Togo 313d83196f Merge branch 'master' of https://github.com/rehnd/phonopy into rehnd-master 2018-05-27 16:36:33 +09:00
Atsushi Togo fb26ba77b8 Merge branch 'rc' 2018-05-17 18:01:28 +09:00
Atsushi Togo 53a5b2ca2c Merge branch 'develop' into rc 2018-05-17 18:01:07 +09:00
Atsushi Togo 7c87c8f248 Minor update for get_force_sets 2018-05-10 08:22:41 +09:00
Atsushi Togo 21ad8cc0fd Writing out in VASP5 than VASP4 2018-05-10 08:22:16 +09:00
Danny Rehn ad45552734
Update irreps.py 2018-05-07 09:16:54 -07:00
Danny Rehn 9ff40e12ef
Update irreps.py 2018-05-07 09:10:28 -07:00
Danny Rehn 503b79d6c9
delete extra comma causing build to fail 2018-05-07 08:50:20 -07:00
Danny Rehn a18dd6c80d final commit 2018-05-07 07:24:25 -07:00
Danny Rehn 13956ed715 Add O pt group to irreps 2018-05-07 07:20:28 -07:00
Danny Rehn 4e54033814 Add Th point group to irreps 2018-05-06 16:46:15 -07:00
Danny Rehn 320e54ff96 Add T point group to irreps 2018-05-06 12:33:56 -07:00
Atsushi Togo 240ad181fa Make separated method to read supercell information from disp.yaml 2018-05-06 22:32:37 +09:00
Danny Rehn d17ef82a78 Add D6 point group to irreps 2018-05-06 05:09:15 -07:00
Danny Rehn d64ee2a447 Add C6 and C3h point groups to irreps.py 2018-05-05 20:44:06 -07:00
Danny Rehn 2e091b14dd Add irreps for C2 and C3v point groups 2018-05-04 19:29:07 -07:00
Danny Rehn a77f9d036e
Add C2 tables to irreps 2018-04-29 11:35:50 -07:00
Atsushi Togo 165dc79498 Refactoring around symmetrization of force constants 2018-04-28 15:33:49 +09:00
Atsushi Togo 010de84a96 Remove unused option of translational invariance of fc 2018-04-28 12:15:31 +09:00
Atsushi Togo ed646a9f72 Remove unnecessary argument (supercell) from symmetrize_compact_force_constants 2018-04-27 14:04:34 +09:00
Atsushi Togo b840ac786b Memory efficent implementation of force constant computation 2018-04-26 14:54:51 +09:00
Atsushi Togo 143f4494b4 Minor refactoring 2018-04-25 17:28:01 +09:00
Atsushi Togo 1550dc4a68 Writing docstring for some methods 2018-04-25 15:16:26 +09:00
Atsushi Togo 8185975e1f Show info when h5py ImportError 2018-04-25 14:44:01 +09:00
Atsushi Togo 78c7eab378 Merge branch 'rc' 2018-04-25 11:21:55 +09:00
Atsushi Togo 17f6f6e2ef Merge branch 'develop' into rc 2018-04-25 11:21:29 +09:00
Atsushi Togo 8fdbaa0015 nsym_list and s2pp are computed in python rather than in C 2018-04-24 12:30:53 +09:00
Atsushi Togo 2c21094ed9 Atoms class is deprecated by the same reason as in spglib. Use PhonopyAtoms. 2018-04-24 09:51:09 +09:00
Atsushi Togo c7c720652e To reuse atomic permutation map as much as possible, that for space group is put in Symmetry and that for only translation is put in Primitive. In Symmetry, it is generated on demand, but in Primitive, it is made at the initialization step. 2018-04-24 00:19:41 +09:00
Atsushi Togo f18d5ce240 compute_all_sg_permutations and related methods are moved to cells.py. show_drift for compact_fc is rewritten not distributing fc not to use memory space 2018-04-23 23:03:49 +09:00
Atsushi Togo 010439d632 Minor refactoring 2018-04-23 17:27:03 +09:00
Atsushi Togo f901ab2d9d Update docstrings 2018-04-23 15:08:37 +09:00
Atsushi Togo a5d81f6d21 Minor refactoring 2018-04-23 14:57:29 +09:00
Atsushi Togo b900649213 Merge branch 'perm-table' into develop 2018-04-23 14:11:09 +09:00
Atsushi Togo 69bfe28227 Minor refactoring 2018-04-23 14:10:50 +09:00
Atsushi Togo 509b1a8b32 Update document for v1.13.0 2018-04-21 18:49:41 +09:00
Atsushi Togo 8faed43eea Merge branch 'rc' 2018-04-21 17:35:10 +09:00
Atsushi Togo 03af60b535 Merge branch 'develop' into rc 2018-04-21 17:34:53 +09:00
Atsushi Togo 654487ec64 Test failed due to the change of default NAC method. This is fixed. 2018-04-21 17:34:39 +09:00
Atsushi Togo 25c7d39d14 Merge branch 'rc' into develop 2018-04-21 17:30:40 +09:00
Atsushi Togo 6c3e9cc7bf Set version v1.13.0 2018-04-21 17:28:50 +09:00
Atsushi Togo f870b955cf Merge branch 'rc' 2018-04-21 17:28:03 +09:00
Atsushi Togo febc9884d8 Merge branch 'develop' into rc 2018-04-21 17:27:46 +09:00
Atsushi Togo 24d2ac6c5a Default method of NAC is changed to that by Gonze et al 2018-04-21 17:27:25 +09:00
Atsushi Togo d917e621b4 Merge branch 'develop' into rc 2018-04-21 17:18:34 +09:00
Atsushi Togo 8671dce52f Merge perm-sym and transpose of compact-fc 2018-04-20 09:34:59 +09:00