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1524 Commits

Author SHA1 Message Date
Atsushi Togo 42a23c8230 Merge phonopy PR #178 (not PR of phono3py) 2022-03-05 17:08:09 +09:00
Atsushi Togo 435669e50e Add attributes 2022-02-25 16:58:47 +09:00
Atsushi Togo 9497df8134
Merge pull request #80 from phonopy/tetrahedron 
Avoiding divergence in tetrahedron method
 2022-02-22 18:25:04 +09:00
Atsushi Togo e3ff6fb4c0
Merge pull request #79 from phonopy/pre-commit-ci-update-config 
[pre-commit.ci] pre-commit autoupdate
 2022-02-22 08:55:50 +09:00
pre-commit-ci[bot] 0f12a0a295 [pre-commit.ci] auto fixes from pre-commit.com hooks 
for more information, see https://pre-commit.ci
 2022-02-21 22:21:20 +00:00
pre-commit-ci[bot] cf506d37a7
[pre-commit.ci] pre-commit autoupdate 
updates:
- [github.com/psf/black: 21.12b0 → 22.1.0](https://github.com/psf/black/compare/21.12b0...22.1.0)
 2022-02-21 22:20:51 +00:00
Atsushi Togo 27cab07da1 Avoid divergence in tetrahedron method 
Switchable by macro THM_EPSILON
 2022-02-21 17:15:53 +09:00
Atsushi Togo 1a0a2a4612 tetrahedron method + epsilon 2022-02-21 15:36:07 +09:00
Atsushi Togo b060e975e1 Fix of CLI to GR-grid for isotope and jdos 2022-02-21 11:25:25 +09:00
Atsushi Togo 705fddf291 Write grid point indices in kappa-xxx.hdf5 file 2022-02-21 11:24:48 +09:00
Atsushi Togo d7099b0e5f Direct use of get_tetrahedra_relative_grid_address instead of using it via TetrahedronMethod 2022-02-20 22:29:13 +09:00
Atsushi Togo 9a7eb78d8a Support phonon-xxx.hdf5 for dos calculaton 2022-02-20 22:28:34 +09:00
Atsushi Togo 3f6d87a955 Support phonon-xxx.hdf5 for dos calculaton 2022-02-20 22:28:01 +09:00
Atsushi Togo 286981eb92
Merge pull request #78 from phonopy/grid-matrix-setting 
Add grid-matrix option (experimental)
 2022-02-20 19:09:23 +09:00
Atsushi Togo 941e9ceb7a Add grid-matrix option (experimental) 2022-02-18 22:54:43 +09:00
Atsushi Togo f5022e640b
Merge pull request #77 from phonopy/refactor-kaccum 
kaccum refactored
 2022-02-18 10:45:35 +09:00
Atsushi Togo 416edf10f4 kaccum refactored 2022-02-18 10:39:30 +09:00
Atsushi Togo 5768d7506f
Merge pull request #76 from phonopy/grid-matrix 
Grid matrix class
 2022-02-18 09:27:53 +09:00
Atsushi Togo 143f48f29a Made grid matrix generation an independent class 2022-02-18 09:14:18 +09:00
Atsushi Togo 414613803d Move grid matrix generation to an indepedent class 2022-02-18 07:47:11 +09:00
Atsushi Togo af8b61b3ad
Merge pull request #75 from phonopy/grg-tests 
Add some tests for GR-grid
 2022-02-17 22:31:21 +09:00
Atsushi Togo ce7ffb6d01 Loosen test tolerance 2022-02-17 22:24:35 +09:00
Atsushi Togo e9a1bcfe16 One more test for GR-grid 2022-02-17 22:15:45 +09:00
Atsushi Togo a56e074338 Add some tests for GR-grid 2022-02-17 22:11:54 +09:00
Atsushi Togo 5bc9aff867
Merge pull request #74 from phonopy/fix-kaccum 
Made kaccum accept GR-grid
 2022-02-17 21:22:14 +09:00
Atsushi Togo ee1a6de0ac Fix test failure of kaccum 2022-02-17 18:58:10 +09:00
Atsushi Togo f005c704c6 Made kaccum accept GR-grid 2022-02-17 18:37:41 +09:00
Atsushi Togo a9bae0e180
Merge pull request #73 from phonopy/fix-grg-array-size 
Fix GR-grid array size
 2022-02-16 08:10:35 +09:00
Atsushi Togo 49a5e14eab Fix GR-grid array size 2022-02-16 08:04:57 +09:00
Atsushi Togo e982e11fc6 Minor change of showing output 2022-02-15 19:06:11 +09:00
Atsushi Togo d7f79d9175
Merge pull request #72 from phonopy/write-gridmatrix 
Write GR-grid matrices to hdf5 files
 2022-02-15 18:27:02 +09:00
Atsushi Togo e4adca578a Merge branch 'test-workflow' into write-gridmatrix 2022-02-15 18:21:35 +09:00
Atsushi Togo 6e5be643cd Update test_kappa_RTA 2022-02-15 18:15:39 +09:00
Atsushi Togo dee0cc34af Apply pre-commit 2022-02-15 17:48:19 +09:00
Atsushi Togo 098b7e0e2a GR-grid matrices are saved in hdf5 files 2022-02-15 17:47:16 +09:00
Atsushi Togo 9df898e2f8 Merge branch 'rc' into develop 2022-02-13 21:51:50 +09:00
Atsushi Togo 7204e85f98 Merge branch 'rc' 2022-02-13 21:45:47 +09:00
Atsushi Togo 69e428df1d Update github workflows 2022-02-13 20:17:37 +09:00
Atsushi Togo 83df1ac81d Update github workflows 2022-02-13 17:17:26 +09:00
Atsushi Togo 942a5ceaaf Update github workflows 2022-02-13 17:05:42 +09:00
Atsushi Togo 0d7aa00edd Merge branch 'develop' into rc 2022-02-13 17:00:03 +09:00
Atsushi Togo ccb0b868c9 Set version v2.2.0 2022-02-13 14:23:11 +09:00
Atsushi Togo a37e4fcac1 Update dependent software versions 2022-02-12 14:55:00 +09:00
Atsushi Togo d3a43cdc2c
Merge pull request #71 from phonopy/bzgrid-test 
Add BZGrid test with non-primitive input
 2022-02-12 11:58:45 +09:00
Atsushi Togo 553b784ba1 Add BZGrid test with non-primitive input 2022-02-12 11:51:58 +09:00
Atsushi Togo c8d3d46bbf
Merge pull request #70 from phonopy/bzgrid 
Implement GR-grid defined in reciprocal space
 2022-02-11 22:09:02 +09:00
Atsushi Togo 56b466f8a6 Implement GR-grid defined in reciprocal space 2022-02-11 21:58:55 +09:00
Atsushi Togo b13ae8770b
Merge pull request #69 from phonopy/microzone-comment 
Very minor update of docstring of microzone
 2022-02-11 10:08:49 +09:00
Atsushi Togo 29bf629965 Very minor update of docstring of microzone 2022-02-11 09:21:44 +09:00
Atsushi Togo 80db138cf8 Support phono3py.yaml type file as crystal structure input 2022-02-04 16:36:12 +09:00