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2461 Commits

Author SHA1 Message Date
Atsushi Togo 6e989ceaeb Lines for some test 2018-07-05 17:06:29 +09:00
Atsushi Togo 8f4f51de2d Merge branch 'fix_smallest_vectors' into develop 2018-07-05 00:00:22 +09:00
Atsushi Togo 92553b6f88 Fixed get_smallest_vector in C 2018-07-05 00:00:02 +09:00
Atsushi Togo d0d212ff8d Fixing get_smallest_vector in C 2018-07-04 23:30:20 +09:00
Atsushi Togo 54de466da5 Fix issue #75 2018-07-03 17:38:31 +09:00
Atsushi Togo 39af808876 Update QHA document 2018-06-24 15:42:30 +02:00
Atsushi Togo 514a0958f2 Merge branch 'get_smallest_vectors' into develop 2018-06-24 10:30:07 +02:00
Atsushi Togo 69548486db C-API for get_smallest_vectors 2018-06-21 20:15:13 +02:00
Atsushi Togo 67b2f80861 Partially C-API for get_smallest_vectors 2018-06-21 16:05:27 +02:00
Atsushi Togo d939d4d247 Update document for version 1.13.2 2018-06-20 14:55:11 +02:00
Atsushi Togo 7ba9b0a5b5 Merge branch 'fix-cutoff-radius' into develop 2018-06-18 11:29:11 +02:00
Atsushi Togo 0476e41bb8 Fix cutoff_force_constants and improve its performance 2018-06-18 11:28:38 +02:00
Atsushi Togo 9d43e84d96 Update PH_Q2R class and its document 2018-06-17 11:18:16 +02:00
Atsushi Togo 6c0f93ebaf Merge branch 'full-fc-q2r' into develop 2018-06-16 11:24:18 +02:00
Atsushi Togo 01cd0b65fe Support full fc 2018-06-16 11:24:03 +02:00
Atsushi Togo fc7c7336a8 Slightly modify the output text for max drift fc 2018-06-16 11:23:50 +02:00
Atsushi Togo 38737413d3 Separate _distribute_force_constants method in the class to an independent method 2018-06-16 11:23:30 +02:00
Atsushi Togo 4ff208f40a Slightly modify the output text for max drift fc 2018-06-16 11:22:47 +02:00
Atsushi Togo af6e73c6b1 Merge branch 'zerothi-siesta' into develop 2018-06-15 17:33:37 +02:00
Atsushi Togo 6231120ab9 Set phonopy version 1.13.2 2018-06-15 14:45:49 +02:00
Atsushi Togo 5185090c77 Merge branch 'parser' into develop 2018-06-15 14:40:38 +02:00
Atsushi Togo 2c5717c2b8 Ad-hoc update to treat issue #73 2018-06-15 14:17:28 +02:00
Atsushi Togo 72df11ba54 Merge branch 'master' of https://github.com/zerothi/phonopy into zerothi-siesta 2018-06-15 09:07:07 +02:00
Atsushi Togo 0006bd8b6e Small refactoring 2018-06-15 09:06:45 +02:00
Nick Papior 6ba9e77e97 bug: fixed number reg-exp finding in Siesta interface, fixes #71 
The regexp for finding numbers could not find 1. (without a trailing
0). In such cases the tag would never be found and instantiated correctly.

Secondly, I have corrected some problems that may occur when units are
specified in lower case. Lastly, any unknown unit is now raising an error.

This fixes #71.

Signed-off-by: Nick Papior <nickpapior@gmail.com>
 2018-06-15 08:51:51 +02:00
Atsushi Togo e2b045229c Small clean-up of _get_smallest_vectors 2018-06-14 11:58:06 +02:00
Atsushi Togo f12122dc9f Minor clean-up 2018-06-13 15:29:31 +02:00
Atsushi Togo 95ac66c680 Searching wrong change in get_smallest_vectors 2018-06-13 12:43:24 +02:00
Atsushi Togo e0c6759e6f get_smallest_vectors is slightly updated to be made more flexible 2018-06-13 10:46:26 +02:00
Atsushi Togo 2223550004 get_smallest_vectors is slightly updated to be made more flexible 2018-06-13 10:29:19 +02:00
Atsushi Togo c45a22e51c Merge branch 'rc' 2018-06-12 19:45:58 +02:00
Atsushi Togo e9a396fe89 Merge branch 'develop' into rc 2018-06-12 19:36:28 +02:00
Atsushi Togo c29e930308 get_equivalent_smallest_vectors is removed from phonopy and get_smallest_vectors is slightly updated to be made more flexible 2018-06-12 19:36:12 +02:00
Atsushi Togo 9d51990d46 Merge branch 'rc' 2018-06-10 17:49:32 +02:00
Atsushi Togo 94be467279 Merge branch 'develop' into rc 2018-06-10 17:49:19 +02:00
Atsushi Togo 0f5d96e7b5 Merge branch 'anttikarttunen-develop' into develop 2018-06-10 17:45:03 +02:00
Antti Karttunen 0b822d7213 Few minor typos 2018-06-10 18:24:50 +03:00
Antti Karttunen e8c6915e00 CRYSTAL interface updated to work with CRYSTAL17. 
New script phonopy-crystal-born created and documentation updated.
 2018-06-10 17:34:36 +03:00
Antti Karttunen f294fa5bba Add --save option for gruneisenplot and add gruneisenplot to setup.py 2018-06-10 00:57:51 +03:00
Atsushi Togo 55341f7c3a Merge branch 'rc' 2018-06-09 16:06:21 +02:00
Atsushi Togo e6e7da6266 Merge branch 'develop' into rc 2018-06-09 16:06:07 +02:00
Atsushi Togo 1f4950cd14 Documentation udpate for FULL_FORCE_CONSTANTS 2018-06-09 16:05:51 +02:00
Atsushi Togo 817534301e Merge branch 'rc' 2018-06-09 15:37:13 +02:00
Atsushi Togo 89b1c69ad8 Merge branch 'develop' into rc 2018-06-09 15:36:58 +02:00
Atsushi Togo f71cf179e1 Remove fc-computation-algorithm option and add full-fc option 2018-06-09 15:31:41 +02:00
Atsushi Togo ded27c4518 Merge branch 'rc' 2018-06-06 11:13:33 +02:00
Atsushi Togo 277e29194e Merge branch 'develop' into rc 2018-06-06 11:13:19 +02:00
Atsushi Togo 54d0f2812e Fix Hall symbol problem on double quotation 2018-06-06 11:13:04 +02:00
Atsushi Togo 83b2c8ad2b Add some docstrings 2018-06-06 10:04:08 +02:00
Atsushi Togo bab381109c Update document for nac 2018-05-30 08:02:58 +09:00