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532 Commits

Author SHA1 Message Date
Atsushi Togo c4af78babe Update toward release v2.0 2019-01-21 13:59:40 +09:00
Atsushi Togo d1d0fc2f40 Update toward release v2.0 2019-01-18 23:21:22 +09:00
Atsushi Togo 2cae428405 Update toward release v2.0 2019-01-18 15:46:55 +09:00
Atsushi Togo dc9fe1abe7 Update toward release v2.0 2019-01-17 18:11:53 +09:00
Atsushi Togo c8ad183272 Improve interface usedfrom interactive python. 2019-01-16 15:59:51 +09:00
Atsushi Togo ec7712be08 New --band-const-interval option. 2018-12-02 21:35:08 +09:00
Atsushi Togo 21346e90ef Update user interface (mainly phonopy script) 2018-12-01 18:13:36 +09:00
Atsushi Togo ef50896154 Change version number to v1.15.0-beta 2018-12-01 11:48:24 +09:00
Atsushi Togo fe15a07cb0 Minor fix of user interface 2018-11-30 22:01:03 +09:00
Atsushi Togo 58c71b4ddf Made to read unit cell and supercell matrix as computed from basis vectors of unit cell and supercell instead of reading supercell in automatic mode 2018-11-29 12:26:15 +09:00
Atsushi Togo 3ee493f262 Minor fix 2018-11-24 17:49:54 +09:00
Atsushi Togo 4bd5e83e8a Adjust text output 2018-11-24 17:39:35 +09:00
Atsushi Togo a07bf78ef4 Adjust text output 2018-11-24 17:19:02 +09:00
Atsushi Togo f68c160243 Wrote so thatCrystal structure and calculator are read from phonopy*.yaml when --dim and calculator are not set. 2018-11-24 17:08:15 +09:00
Atsushi Togo 67b0b19872 Displacements are written in phonopy_disp.yaml instead of disp.yaml 2018-11-24 15:43:34 +09:00
Atsushi Togo 595f49e6c9 phonopy-yaml mode is created to parse phonopy_disp.yaml as the input structure and to determine calculator interface 2018-11-24 14:31:18 +09:00
Atsushi Togo 16cacdb7ad Minor fix 2018-11-23 11:40:05 +09:00
Atsushi Togo c68fd7de54 Implemented band-dos plot for band=auto. When dim is not set, primitive_axes is set auto, which aims using supercell as input structure. 2018-11-23 11:29:51 +09:00
Atsushi Togo de087aeb9a BAND = AUTO was implemented and phonopy.load was augmented. 2018-11-22 12:45:32 +09:00
Atsushi Togo b76cb12b50 Return PhonopyYaml to phonopy.interface.phonopy_yaml by making physical_units as class argument to avoid ciclic import 2018-11-20 23:24:54 +09:00
Atsushi Togo 4f58c9c167 Calculator dependent codes were moved to phonopy.interface 2018-11-20 22:57:51 +09:00
Atsushi Togo 177d0b0380 Collection of minor refactoring 2018-11-16 08:34:40 +09:00
Atsushi Togo 57ff03bf6a Implemented --primitive-axes auto 2018-11-14 15:26:08 +09:00
Atsushi Togo 1e0b6f230f Update to follow new matplotlib versions 2018-10-28 10:43:55 +09:00
Atsushi Togo 34970b8091 Minor fix of showing legend in bandplot 2018-10-26 09:17:17 +09:00
Atsushi Togo aafa7a057d Confirmed (paste DFILE FFILE) type format parser working 2018-10-20 08:33:01 +09:00
Atsushi Togo 0a642b2bd2 Let ALM interface accept --full-fc 2018-10-19 11:22:29 +09:00
Atsushi Togo 32b2fcb35c Implemented ALM interface 2018-10-18 22:26:01 +09:00
Atsushi Togo f93be40900 Very minor update of text output to display 2018-09-15 17:27:12 +09:00
Atsushi Togo 578f377d24 Renaming the tag PRIMITIVE_AXIS -> PRIMITVE_AXES as well as the command option and updating document for this 2018-08-23 16:59:38 +09:00
Atsushi Togo c867e5b2a7 Updat document 2018-08-07 14:57:47 +09:00
Atsushi Togo e2cb25c480 Minor update for QHA 2018-08-07 14:57:37 +09:00
Atsushi Togo ee4075a2fa Rename phonopy-vasp-elfe -> phonopy-vasp-efe 2018-08-07 14:57:25 +09:00
Atsushi Togo eeaf719c75 Remove lines for thermal displacements 2018-07-24 20:52:54 +09:00
Atsushi Togo 5a080c2f1d Merge branch 'dynamic_structure_factor' into develop 2018-07-19 21:59:13 +09:00
Florian Knoop b7dda6badf Further python3 compatibility in phonopy-FHI-aims + matplotlib fix 2018-07-19 09:15:00 +02:00
Florian Knoop 5fe6cfc3a7 python3 compatibility in FHIaims script 2018-07-19 09:15:00 +02:00
Atsushi Togo fa25e1c318 Minor refactoring 2018-07-16 16:20:37 +09:00
Atsushi Togo c3c669ade5 Remove direction-type displacement to avoid inconsistency with Cartesian-displacement 2018-07-16 16:15:57 +09:00
Atsushi Togo 8afd6d336d Minor refactoring 2018-07-16 16:04:28 +09:00
Atsushi Togo 35a49c9c8a Update phonopy-qha to include electronic free energy and add its example Cu-QHA 2018-07-12 19:10:42 +09:00
Atsushi Togo f86b774900 Interface of electron free energy to QHA is being implemented. 2018-07-12 18:05:06 +09:00
Atsushi Togo 2befc4b00b Refactoring QHA 2018-07-07 12:01:38 +09:00
Atsushi Togo 8ce297b5d6 Phonopy QHA refactoring 2018-07-06 23:49:49 +09:00
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 f71cf179e1 Remove fc-computation-algorithm option and add full-fc option 2018-06-09 15:31:41 +02:00
Atsushi Togo a3ac64bd9f Minor update of phonopy-vasp-born 2018-04-15 09:58:25 +09:00
Atsushi Togo f6e1a8438e dmax treatment 2018-03-13 11:06:36 +09:00