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3115 Commits

Author SHA1 Message Date
Atsushi Togo 82bf894f3b Updated Si and NaCl examples 2020-05-21 17:02:09 +09:00
Atsushi Togo 19f6776a17 Minor user-interface fixes 2020-05-21 17:01:53 +09:00
Atsushi Togo 58c806fddf Minor update of PhonopyYaml 2020-05-19 08:15:11 +09:00
Atsushi Togo 65421fe006 Some more refactoring 2020-05-18 14:10:18 +09:00
Atsushi Togo 6d9af4aeab Added yaml_filename attribute that can be set when load phonopy.yaml 2020-05-17 17:03:19 +09:00
Atsushi Togo 54f330b2a4 Minor improvement of PhonopyYaml 2020-05-15 23:12:30 +09:00
Atsushi Togo ab3e0b1fa5 Refactoring of PhonopyYaml 2020-05-14 22:20:30 +09:00
Atsushi Togo f1e9a10bb7 Add fc_calculator_options to phonopy.load and some minor updates 2020-05-13 16:34:09 +09:00
Atsushi Togo 411c7ac148 Enabled to read phonopy.yaml instead of conf file as the first argument of phonopy script 2020-05-13 14:32:16 +09:00
Atsushi Togo 88b007103a Collection of minor refactorings 2020-05-13 13:57:40 +09:00
Atsushi Togo 394ebc62d1 Made cell.get_number_of_atoms() be written as len(cell). 2020-05-13 13:57:30 +09:00
Atsushi Togo ffaec44da7 Minor refactorings 2020-05-12 15:41:13 +09:00
Atsushi Togo 7847638e72 Updated phonopy.load to read FORCE_CONSTANTS and force_constants.hdf5 if none of others are found. 2020-05-11 22:12:14 +09:00
Atsushi Togo 332434b7b2 Still continue refactoring of main phonopy script 2020-05-11 21:53:14 +09:00
Atsushi Togo 95a33462b4 Still continue refactoring of main phonopy script 2020-05-11 16:41:51 +09:00
Atsushi Togo c0f7d36573 Settings and PhonopySettings were updated to be simple. 2020-05-11 15:18:17 +09:00
Atsushi Togo 54c351d016 Still continue refactoring of main phonopy script 2020-05-11 10:11:32 +09:00
Atsushi Togo 0c6b6cd4c7 Added hdf5_compression 2020-05-10 16:49:00 +09:00
Atsushi Togo 0cb183d784 Still continue refactoring of main phonopy script 2020-05-10 15:04:45 +09:00
Atsushi Togo 59ee89b444 A big refactoring of main phonopy script 2020-05-09 21:56:51 +09:00
Atsushi Togo d65c0ed83f Added phonopy-load script to load phonopy.yaml like file 2020-05-09 16:46:39 +09:00
Atsushi Togo 664d5ebdb8 two tests were updated following the change of default behaviour of phonopy.load 2020-05-08 21:22:00 +09:00
Atsushi Togo 173b9082ac Added a few options to phonopy.load 2020-05-08 19:35:00 +09:00
Atsushi Togo fca07af2e3 Separated making Gonze's NAC force constants and showing resulting parameters 2020-05-08 17:56:13 +09:00
Atsushi Togo be54461e2c Refactoring of DynamicalMatrix class 2020-05-08 15:34:01 +09:00
Atsushi Togo f72a6e4193 Fix of docstring of phonopy.load 2020-05-08 12:26:55 +09:00
Atsushi Togo e7a286cbf5 Clarify and fix behaviour of phonopy.load 2020-05-07 23:45:34 +09:00
Atsushi Togo 263bc663ea get_displacements_and_forces were moved from harmonic/displacement to structure/dataset and Forces class was removed. 2020-05-06 14:24:59 +09:00
Atsushi Togo 155423231d Merge branch 'develop' of github.com:phonopy/phonopy into develop 2020-05-05 16:14:17 +09:00
Atsushi Togo a033695b3c Wrote and updated some docstrings in Phonopy 2020-05-05 16:14:02 +09:00
Atsushi Togo efb746f43d Wrote and updated some docstrings in Phono3py 2020-05-05 16:12:36 +09:00
Atsushi Togo 6702af3045
Merge pull request #117 from flokno/fix_bandplot 
FIX: bandplot | fix when `output_filename` is given
 2020-05-05 10:24:24 +09:00
Florian Knoop d66a1fc2d2 bandplot | fix when `output_filename` is given 2020-05-04 16:24:30 +02:00
Atsushi Togo d94722e196 Update documentation for v2.6.1 2020-05-04 09:58:05 +09:00
Atsushi Togo b747495816 Merge branch 'rc' into develop 2020-05-03 12:36:11 +09:00
Atsushi Togo ccb3ebdeb6 pypi source deploy test 2020-05-03 12:15:28 +09:00
Atsushi Togo d91a9d23d5 pypi source deploy test" 2020-05-03 11:55:57 +09:00
Atsushi Togo a98674eab0 pypi source deploy test 2020-05-03 11:42:33 +09:00
Atsushi Togo 5146ceee25 pypi source deploy test 2020-05-03 11:35:22 +09:00
Atsushi Togo 5abce1e30f pypi source deploy test 2020-05-03 11:23:40 +09:00
Atsushi Togo 0bb4246fdf pypi source deploy test 2020-05-03 10:59:48 +09:00
Atsushi Togo 2d00d83743 Merge branch 'develop' into rc 2020-05-03 10:57:47 +09:00
Atsushi Togo 2c84edb985 Set version v2.7.0 for develop 2020-05-03 10:39:27 +09:00
Atsushi Togo 272f4a0806 Merge branch 'rc' into develop 2020-05-03 10:27:22 +09:00
Atsushi Togo 32d3d52902 Merge branch 'rc' 2020-05-03 10:18:07 +09:00
Atsushi Togo 49d340fdd5 Set version v2.6.1 and update document for it 2020-05-03 10:17:48 +09:00
Atsushi Togo 8a66c7505b Merge branch 'rc' of github.com:phonopy/phonopy into rc 2020-05-03 10:10:33 +09:00
Atsushi Togo 0a5d30d663 Update packaging scripts 2020-05-03 10:10:10 +09:00
Atsushi Togo 3365613f34 Update packaging scripts 2020-05-03 10:10:10 +09:00
Atsushi Togo 4c092c5839 Minor update of setup.py for controling nanoversion. 2020-05-03 10:10:10 +09:00