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2085 Commits

Author SHA1 Message Date
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 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
Atsushi Togo f217a2e500 Merge PR#48 from ExpHP with small conventional modification 2017-08-14 13:41:12 +09:00
Michael Lamparski ba95ab7a00 predeclare vars in C 
need to support compilation without C99 mode
 2017-08-13 18:06:36 -04:00
Michael Lamparski 115986ce58 use `_compute_permutation` in `distribute_fc2` 2017-08-13 16:40:05 -04:00
Atsushi Togo ce40b082bf Merge branch 'rc' 2017-08-13 13:52:05 +09:00
Atsushi Togo ef4175acb1 Merge branch 'develop' into rc 2017-08-13 13:51:50 +09:00
Atsushi Togo e9944690fa val**2 < symprec2 was replaced by sqrt(val**2) < symprec for avoid too small value comparison. 2017-08-13 13:48:37 +09:00
Atsushi Togo f376781559 Merge branch 'ExpHP-compute-perm-rc' into develop 2017-08-13 13:44:44 +09:00
Atsushi Togo 269aec814f Merge ExpHP's pull request. val**2 < symprec2 was replaced by sqrt(val**2) < symprec for avoid too small value comparison. 2017-08-13 13:43:53 +09:00
Michael Lamparski 72d389c2a1 add compute_permutation to C 2017-08-12 23:26:36 -04:00
Atsushi Togo d8ca318d85 Merge branch 'rc' 2017-08-13 10:10:07 +09:00
Atsushi Togo efaea57be1 Merge branch 'develop' into rc 2017-08-13 10:09:47 +09:00
Atsushi Togo b439fbb733 Merge branch 'ExpHP-optimize-gsv-again' into develop 2017-08-13 10:09:20 +09:00
Atsushi Togo 0c77f3b368 Merge ExpHP's pull request. 2017-08-13 10:08:46 +09:00
Michael Lamparski bbe76a6686 Fix O(n^3) scaling in get_smallest_vectors 2017-08-12 19:35:38 -04:00
Atsushi Togo 23914a57d6 Merge branch 'rc' 2017-08-08 08:47:15 +09:00
Atsushi Togo ad9e786746 Merge branch 'develop' into rc 2017-08-08 08:47:01 +09:00
Atsushi Togo a630457730 Minor fix showing version number 2017-08-08 08:46:40 +09:00
Atsushi Togo 64ea303dd2 Merge branch 'rc' 2017-08-07 12:39:29 +09:00
Atsushi Togo 1878576fe3 Merge branch 'develop' into rc 2017-08-07 12:39:15 +09:00
Atsushi Togo 9979d59d52 Add revision number in print version of phonopy script 2017-08-07 12:38:57 +09:00
Atsushi Togo bcfd0af405 Merge branch 'develop' into rc 2017-08-07 12:19:19 +09:00
Atsushi Togo 6f5d9cb646 Bring back __nanoversion__ scheme 2017-08-07 12:13:37 +09:00
Atsushi Togo f083f91afb Remove __nanoversion__ in setup 2017-08-07 12:00:46 +09:00
Atsushi Togo 5fb15cbb40 _phonopy.c is updated to avoid incompatible pointer type 2017-08-07 11:50:30 +09:00
Atsushi Togo ca9749f569 _phonopy.c is updated to avoid incompatible pointer type 2017-08-07 11:38:57 +09:00
Atsushi Togo 6f5fb7159f Version number handling is brought back to the previous form, and setuptools-scm is under testing 2017-08-07 11:22:22 +09:00
Atsushi Togo 6d41e28319 Update example of phonopy-api with gpaw 2017-07-31 12:26:10 +09:00
Atsushi Togo d21644d058 Add docstring for class VasprunxmlExpat 2017-07-29 17:59:25 +09:00
Atsushi Togo 74772e8a01 Update document for multithreading support 2017-07-28 13:23:48 +09:00
Atsushi Togo 44a6afb9ed Merge branch 'openmp_fc_distribute' into develop 2017-07-28 12:54:43 +09:00
Atsushi Togo 77b4a053f7 OpenMP off in setup.py 2017-07-28 12:54:26 +09:00
Atsushi Togo 5ae3963d44 OpenMP implementation of distribution of force constants from symmetry reduced part to all elements 2017-07-28 12:49:38 +09:00
Atsushi Togo 1032d06d9b Very minor update of setup.py 2017-07-28 09:22:52 +09:00
Atsushi Togo 63f8cb1a9a Update installation document 2017-07-23 17:52:31 +09:00
Atsushi Togo 82c9bff39e Update BAND_LABELS document 2017-07-23 16:47:39 +09:00
Atsushi Togo b223152418 Update MacOSX installation document 2017-07-23 15:38:24 +09:00
Atsushi Togo 6d456359c4 Update MacOSX installation document 2017-07-23 15:36:29 +09:00
Atsushi Togo 9769da9077 Update document on installation 2017-07-23 15:06:20 +09:00
Atsushi Togo 86cfce5372 git_hash.py generation in setup.py. version.py is moved to version/__init__.py. 2017-07-23 11:00:20 +09:00
Atsushi Togo 11716f433f Merge branch 'rc' 2017-07-22 11:55:37 +09:00