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2175 Commits

Author SHA1 Message Date
Atsushi Togo dc39ab36a7 Merge branch 'develop' into rc 2017-09-19 22:40:14 +09:00
Atsushi Togo 1d2b532a89 Merge branch 'tdisp' into develop 2017-09-19 22:38:20 +09:00
Atsushi Togo 5b96dfd9de IterMesh is now default for tdisp and tdispmat 2017-09-19 22:37:55 +09:00
Atsushi Togo 24d7c687aa Implement iterator for Mesh class 2017-09-19 18:56:03 +09:00
Atsushi Togo 12cfb0b741 IterMesh control is implemented and this is only used for tdispmat for the test 2017-09-10 17:28:52 +02:00
Atsushi Togo 7501009410 Stert IterMesh implementation and writing test 2017-09-10 15:19:05 +02:00
Atsushi Togo 2e0713fbe2 Rename data files 2017-09-10 14:58:28 +02:00
Atsushi Togo 492805a932 Merge branch 'rc' into develop 2017-09-09 16:12:14 +02:00
Atsushi Togo 2472f2d1aa Merge rc 2017-09-09 16:09:19 +02:00
Atsushi Togo 9e5acd0912 Merge branch 'develop' into rc 2017-09-09 16:05:37 +02:00
Atsushi Togo 51a3ac600a Merge branch '6barm' into develop 2017-09-09 16:05:19 +02:00
Atsushi Togo cfacfaa15d 6/m point group dataset for irreps 2017-09-09 16:05:06 +02:00
Atsushi Togo 747163090c Document on crystal symmetry 2017-09-09 12:56:08 +02:00
Atsushi Togo 37bb6287e2 Update document for latex-pdf version 2017-09-09 11:59:34 +02:00
Atsushi Togo c8da9a251c Minor fix of FHIaims.py 2017-09-06 13:51:04 +02:00
Atsushi Togo 4d1d0a6fc0 Merge branch 'rc' 2017-09-03 16:43:30 +02:00
Atsushi Togo d3bac7e6da Merge branch 'develop' into rc 2017-09-03 16:43:12 +02:00
Atsushi Togo 5c6b303304 Merge branch 'develop' of github.com:atztogo/phonopy into develop 2017-09-03 16:42:47 +02:00
Atsushi Togo 26947a0958 Add space group information in phonopy(_disp).yaml 2017-09-03 16:42:38 +02:00
Atsushi Togo 20e361c091 GridPoints behaviour for is_gamma_center=True with q_mesh_shift is changed. Previously when is_gamma_center=True, q_mesh_shift was ignored, but now q_mesh_shift is added to [0, 0, 0] 2017-09-02 10:16:50 +02:00
Atsushi Togo 6b39125368 Minor change of is_mesh_symmetry=False behaviour in GridPoints, although q-points generation in Mesh is kept the same 2017-09-02 09:53:55 +02:00
Atsushi Togo 9994fca1cf Update phonopy document 2017-08-26 16:10:30 +09:00
Atsushi Togo 55c6a53ea4 Update phonopy document 2017-08-26 15:25:42 +09:00
Atsushi Togo 0aafb79b2d Update phonopy document 2017-08-26 15:18:01 +09:00
Atsushi Togo 9c8ad7fec2 Replace 'complex128' by 'c%d' % itemsize * 2 of 'double' 2017-08-22 14:49:11 +09:00
Atsushi Togo 874acd7509 Update spglib to v1.9.9.44 2017-08-21 12:01:00 +09:00
Atsushi Togo 57cf9edf85 Remove unnecessary comment 2017-08-21 11:38:40 +09:00
Atsushi Togo 92b6577a63 Fir testpypi issue in travis deploy 2017-08-19 11:24:12 +09:00
Atsushi Togo c0dc359a7b Merge branch 'rc' 2017-08-19 09:46:06 +09:00
Atsushi Togo 142088c95f Merge branch 'develop' into rc 2017-08-19 09:45:46 +09:00
Atsushi Togo 23e84eb3f6 Merge branch 'JaGeo-patch-1' into develop 2017-08-19 09:45:24 +09:00
Atsushi Togo 0d3ed7300d Minor adjustment of spaces of text for irrep dataset 2017-08-19 09:44:50 +09:00
Atsushi Togo 2414dca6b4 Merge branch 'patch-1' of https://github.com/JaGeo/phonopy into JaGeo-patch-1 2017-08-19 09:43:08 +09:00
Janine George 45a5c14816 Another point group (C1) 
For the sake of completeness.
 2017-08-18 15:51:42 +02:00
Atsushi Togo fed25394f5 Fix test script 2017-08-18 17:32:37 +09:00
Atsushi Togo 054c1f1ca1 Merge branch 'Smith-normal-form-supercell' into develop 2017-08-18 17:15:59 +09:00
Atsushi Togo f07657ee3b Supercell creation using Smith normal form is implemented. 2017-08-18 17:15:24 +09:00
Atsushi Togo 9f94ac4b66 Write a test for supercell creation 2017-08-18 15:02:35 +09:00
Atsushi Togo 742c42cc54 Merge branch 'band-hdf5' of github.com:atztogo/phonopy into band-hdf5 2017-08-18 11:27:06 +09:00
Atsushi Togo 338ac49a40 hdf5 output for band structure mode 2017-08-18 11:26:56 +09:00
Atsushi Togo cedfb0b656 Merge branch 'rc' 2017-08-17 15:51:06 +09:00
Atsushi Togo 1762393588 Merge branch 'develop' into rc 2017-08-17 15:50:50 +09:00
Atsushi Togo ff3fba4a68 Merge branch 'ExpHP-gsv-bare-metal' into develop 2017-08-17 15:49:21 +09:00
Michael Lamparski 4e2bd00cd1 update name and comments 2017-08-17 02:41:42 -04:00
Atsushi Togo 943996cad9 Avoid overwriting shortest_vectors in calling phonoc.gsv_move_smallest_vectors 2017-08-17 14:55:16 +09:00
Atsushi Togo f2d37dccbf hdf5 output for band structure mode 2017-08-17 12:39:58 +09:00
Michael Lamparski b774a7c6f5 optimize gsv down to the metal 2017-08-15 11:41:54 -04:00
Atsushi Togo 59d19a93e1 Merge branch 'rc' 2017-08-14 13:43:10 +09:00
Atsushi Togo 93b09785c7 Merge branch 'develop' into rc 2017-08-14 13:41:57 +09:00
Atsushi Togo 095c2ec57a Merge branch 'ExpHP-distribute-fc2-all-with-perm' into develop 2017-08-14 13:41:36 +09:00