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1455 Commits

Author SHA1 Message Date
Atsushi Togo 99ed8f205b Update docstrings for Phono3py API 2021-07-15 16:09:47 +09:00
Atsushi Togo 43f986fa5a Minor refactoring of kaccum.py 2021-07-15 15:01:33 +09:00
Atsushi Togo 15765e2035 Minor refactoring of kaccum.py 2021-07-15 13:18:20 +09:00
Atsushi Togo 1864ee3ec9 kaccum for scalar was rewritten using KappaDOS. 2021-07-15 11:55:50 +09:00
Atsushi Togo 0e094eb8c4 Update test_kaccum.py 2021-07-11 22:49:53 +09:00
Atsushi Togo db20234ebc Adapt mfp spectram to new KappaDOS and wrote the test. 2021-07-11 22:21:20 +09:00
Atsushi Togo 93f612a47b Wrote KappaDOS test. 2021-07-11 13:33:28 +09:00
Atsushi Togo 0e79af287e Wrote docstrings. 2021-07-11 13:32:53 +09:00
Atsushi Togo 7d928e9fd3 Wrote docstrings. 2021-07-11 11:24:14 +09:00
Atsushi Togo dc74a7d07b Replace KappaDOS by phono3py integration weights. 2021-07-10 20:03:15 +09:00
Atsushi Togo fde4adf521 Fix kaccum 2021-07-10 10:47:13 +09:00
Atsushi Togo dd185a643a Minor fix of test_interaction.py 2021-07-10 10:18:50 +09:00
Atsushi Togo 753883c299 Merge branch 'dense-svecs' into develop 2021-07-09 23:09:49 +09:00
Atsushi Togo 7e0ce3a603 Added tests of smallest vectors and cutoff fc3 2021-07-09 23:08:34 +09:00
Atsushi Togo a05bcecb3d Update for dense svecs 2021-07-09 21:56:19 +09:00
Atsushi Togo 375757f58e Adapting to dense svecs. 2021-07-09 16:55:40 +09:00
Atsushi Togo 35ac91ee6a Fix setup.py for github workflow 2021-07-09 14:13:43 +09:00
Atsushi Togo 7f71c14925 Add Interaction test 2021-07-09 12:57:34 +09:00
Atsushi Togo 1eebdd4a03 Fixed deprecated warnings and wrote docstrings in phono3py_script.py 2021-07-09 11:51:20 +09:00
Atsushi Togo d062d4bfb6 Update docstrings of Phono3py class 2021-07-02 12:48:16 +09:00
Atsushi Togo 5831babe37 Writing docstrings in Phono3py class. 2021-06-22 23:20:26 +09:00
Atsushi Togo 121feb3955 Added docstrings and fixed --bi --write-gamma. 2021-06-22 22:49:49 +09:00
Atsushi Togo ac59b086d1 Wrote keyword of forces_fc3 in calling write_FORCES_FC3. 2021-06-22 22:03:58 +09:00
Atsushi Togo 034a4aa943 Writing docstrings in Phono3py class. 2021-06-22 22:01:31 +09:00
Atsushi Togo 639dfccf88 Update docstring of get_unique_grid_points. 2021-06-18 15:47:54 +09:00
Atsushi Togo b30a5bf2f4 Move tetrahedron method routine to tetrahedron_method.py 2021-06-18 15:38:31 +09:00
Atsushi Togo 77c14dcdee Under fixing kaccum. 2021-06-17 23:12:05 +09:00
Atsushi Togo 63b17293f2 Refactored docstrings. 2021-06-17 22:55:59 +09:00
Atsushi Togo 1f70efae76 Small refactoring of integration weights function. 2021-06-17 22:55:36 +09:00
Atsushi Togo fd83c04b5e Fix DeprecationWarning from phonopy 2021-06-17 22:19:13 +09:00
Atsushi Togo b8ed9983e2 Moved in_tetrahedra to tetrahedron_method.c 2021-06-17 22:15:36 +09:00
Atsushi Togo 4de9a51398 Under fixing kaccum. 2021-06-17 14:35:06 +09:00
Atsushi Togo 7d5e9640fd Wrote docstrings. 2021-06-17 14:34:53 +09:00
Atsushi Togo 04597c79bb Phonopy version depencency was changed to >=2.10 2021-06-10 11:19:26 +09:00
Atsushi Togo 5c66ad0a47 Merge branch 'eigvec-rotation' into develop 2021-04-27 19:07:18 +09:00
Atsushi Togo 5e812ebfa7 Implemented eigenvector rotation in python (not used generally) 2021-04-27 18:45:33 +09:00
Atsushi Togo bccdb669da Implementing eigenvector rotation 2021-04-27 12:50:34 +09:00
Atsushi Togo c1dcd2db90 Implementing eigenvector rotation 2021-04-27 09:52:58 +09:00
Atsushi Togo f80c5a81c1 Replace symmetry.reciprocal_operations by bz_grid.reciprocal_operations 2021-04-26 20:46:32 +09:00
Atsushi Togo aa6be92984 BZGrid gets symmetry dataset instead of Symmetry class instance 2021-04-26 17:58:34 +09:00
Atsushi Togo 6b3fe94fb4 Merge branch 'bzgp-rotation' into develop 2021-04-26 14:48:54 +09:00
Atsushi Togo 19b2b596bb Rotation of grid points considering BZ-surface 2021-04-25 23:28:08 +09:00
Atsushi Togo d2bf885781 Refactoring of BZGrid 2021-04-25 13:29:45 +09:00
Atsushi Togo 26a0f206bf (fix) Generate BZ grid points including surface by rotations 2021-04-24 22:34:14 +09:00
Atsushi Togo b150f6d652 Generate BZ grid points including surface by rotations 2021-04-24 22:20:32 +09:00
Atsushi Togo 52912e971a Refactoring of bzgrid.c 2021-04-24 16:14:44 +09:00
Atsushi Togo 5c689564b4 Merge branch 'gridsys' into develop 2021-04-23 06:14:40 +09:00
Atsushi Togo b50344a18f Refactoring of gridsys.c 2021-04-23 06:14:24 +09:00
Atsushi Togo a95f59a2d3 Pin h5py=3.1.0 in github workflow 2021-04-20 19:20:27 +09:00
Atsushi Togo 32fbe6ef0f Made cmake options to select compiled libraries 2021-04-20 18:59:26 +09:00