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2175 Commits

Author SHA1 Message Date
Atsushi Togo 8ae550d063 Mesh mode of mode Gruneisen parameter API is improved. The usage is found in Si-gruneisen.py example. 2017-11-02 18:10:03 +09:00
Atsushi Togo 13b9ca5ac7 Band structure mode of mode Gruneisen parameter API is fairly improved. 2017-11-02 15:22:15 +09:00
Atsushi Togo cac7cae258 Better print of band structure values 2017-11-02 15:21:48 +09:00
Atsushi Togo 5f6e1386df class name change of GruneisenThermalProperties 2017-11-02 12:10:42 +09:00
Atsushi Togo 500cdad5d0 Some clean-up of the code around command user interface of band structure 2017-11-02 12:09:53 +09:00
Atsushi Togo d14e31eb6a Merge branch 'gruneisen-api' of github.com:atztogo/phonopy into gruneisen-api 2017-11-02 11:19:28 +09:00
Atsushi Togo af16918fdd Under the improvement API of Gruneisen 2017-11-02 11:19:19 +09:00
Atsushi Togo dd33d32631 Merge branch 'develop' of github.com:atztogo/phonopy into develop 2017-11-02 11:18:27 +09:00
Atsushi Togo c3ecdf02cd spglib update to v1.10.1 2017-11-02 10:21:19 +09:00
Atsushi Togo 3c80b1b5a4 Fix --nosym and add its example 2017-11-02 10:20:42 +09:00
Atsushi Togo e9aed6a9b7 Update document 2017-11-01 18:15:18 +09:00
Atsushi Togo 1ad205d0f5 Improve interface for getting parameters of NAC 2017-11-01 18:14:55 +09:00
Atsushi Togo c956f704af Under the improvement API of Gruneisen 2017-11-01 15:19:23 +09:00
Atsushi Togo 6ec5d27a1b Delete trailing spaces 2017-10-31 14:40:15 +09:00
Atsushi Togo 7e0fd74fc5 Delete trailing spaces and some refactoring 2017-10-31 14:39:35 +09:00
Atsushi Togo a6e064014e Merge pull request #56 from dev-zero/cp2k-backend 
RFC: CP2K backend
 2017-10-27 17:51:58 +09:00
Tiziano Müller c0e30ae341 example: initial commit of Si-CP2K example 2017-10-27 10:32:39 +02:00
Tiziano Müller 57b2e1c640 CP2K Backend: initial commit 2017-10-27 10:32:38 +02:00
Atsushi Togo d2e307ad3c Merge branch 'rc' into develop 2017-10-20 13:14:59 +09:00
Atsushi Togo c5cd2ad57a Set version v1.12.0 2017-10-20 12:56:14 +09:00
Atsushi Togo 9a01e0d871 Merge branch 'rc' 2017-10-20 12:55:47 +09:00
Atsushi Togo 1361b196ba Merge branch 'develop' into rc 2017-10-20 12:45:06 +09:00
Atsushi Togo 95d7263503 Update document for v1.12.0 2017-10-20 12:42:14 +09:00
Atsushi Togo 1632e1d191 Update document for v1.12.0 2017-10-19 18:30:32 +09:00
Atsushi Togo 459ea5e393 Update document for v1.12.0 2017-10-19 18:06:15 +09:00
Atsushi Togo 16b11cfea3 Merge branch 'develop' of github.com:atztogo/phonopy into develop 2017-10-19 17:10:06 +09:00
Atsushi Togo 6e7224d8e3 Follow the changes of script names 2017-10-19 17:08:25 +09:00
Atsushi Togo 353f48feab Merge branch 'born' into develop 2017-10-19 16:40:35 +09:00
Atsushi Togo c9e1005993 Script names of Phonopy tools are changed to have phonopy- 2017-10-19 16:40:05 +09:00
Atsushi Togo fe29fb4aa4 Update get_born_OUTCAR 2017-10-19 16:38:40 +09:00
Atsushi Togo 872e127935 Masses of Ac, Np, Pm, Tc are given from wikipedia 2017-10-17 09:24:09 +09:00
Atsushi Togo 7c5066f056 Minor update of VasprunxmlExpat 2017-10-09 17:13:17 +09:00
Atsushi Togo 2a8f7a07c6 Minor update of VasprunxmlExpat 2017-10-09 16:55:21 +09:00
Atsushi Togo 51c2122e7c Parsing efermi in Vasprunxml parser is implemented 2017-10-07 22:03:48 +09:00
Atsushi Togo e0137826c1 Make a swtich to see which phonon makes raising numpy warning. 2017-10-06 13:34:39 +09:00
Atsushi Togo 2c31bd2461 Merge branch 'rc' into develop 2017-10-02 17:13:58 +09:00
Atsushi Togo f75b7d0464 Update document for v1.11.14 2017-10-02 17:13:26 +09:00
Atsushi Togo 47a97c3a3d Increment version number to v1.11.14 2017-10-02 16:57:27 +09:00
Atsushi Togo 2512f6ce21 Merge branch 'rc' 2017-10-02 16:55:39 +09:00
Atsushi Togo 914f27617e Merge branch 'develop' into rc 2017-10-02 16:55:21 +09:00
Atsushi Togo 18b5aae5f0 Merge branch 'spglib-v1.9.10' into develop 2017-10-02 16:52:23 +09:00
Atsushi Togo 7e8391c3f6 Spglib update to v1.9.10 2017-10-02 16:52:14 +09:00
Atsushi Togo 20e9c85eec Merge branch 'rc' into develop 2017-09-26 21:26:00 +09:00
Atsushi Togo 5a4588cbcd Merge branch 'develop' into rc 2017-09-26 21:25:45 +09:00
Atsushi Togo 1bd919fb45 Merge branch 'mospring-atztogo' into develop 2017-09-26 21:25:26 +09:00
Atsushi Togo aa8a159dde Merge branch 'atztogo' of https://github.com/mospring/phonopy into mospring-atztogo 2017-09-26 21:24:46 +09:00
Maja-Olivia Lenz 874623a08e Adapt aims wrapper after change in 0efa91274c 2017-09-26 13:37:31 +02:00
Atsushi Togo 25e119595e Very minor fix 2017-09-20 15:14:51 +09:00
Atsushi Togo 8d069e9ffa Update document 2017-09-19 23:08:54 +09:00
Atsushi Togo c730a4687a Merge branch 'rc' 2017-09-19 22:40:40 +09:00