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257 Commits

Author SHA1 Message Date
Atsushi Togo 3564186adc Implement relaxation using pypolymlp in CUI 2025-07-20 18:42:07 +09:00
Atsushi Togo 096269a8b6 Refactoring 2025-07-19 17:11:28 +09:00
Atsushi Togo 7effdf6c26 Update test 2025-07-08 18:32:23 +09:00
Atsushi Togo cfcd64fb9f Add test for Phono3py.symmetrize_fc3 and symmetrize_fc2 2025-07-08 18:12:43 +09:00
Atsushi Togo 617a6e9162 Fix issue 407 2025-07-04 15:52:21 +09:00
Atsushi Togo 788fab3cdf Avoid writing files in running tests 2025-06-13 13:43:04 +09:00
Atsushi Togo e02e7c9921 Update test_random_disps_agno2 2025-06-13 13:38:22 +09:00
Atsushi Togo d601796e05 Add number_estimation_factor parameter for rd displacement generation 2025-06-13 12:57:02 +09:00
Atsushi Togo 71bb34aa4a Fix distance calculation in BZ 2025-06-10 18:32:13 +09:00
Atsushi Togo 3eab5fbcbe Add fc3_cutoff entry in fc3.hdf5 2025-06-06 18:14:19 +09:00
Atsushi Togo cbd410ac4c Run ph-ph interaction calculation with fc3-nonzero-indices 2025-06-06 13:05:44 +09:00
Atsushi Togo 48f52c762c Refactor reading and writing fc2 and fc3 2025-06-05 18:07:18 +09:00
Atsushi Togo 731ea60afe Update test_phono3py_load_with_typeII_dataset 2025-06-05 16:27:14 +09:00
Atsushi Togo 2732a1a0f0 Write fc3_nonzero_indices in fc3.hdf5 2025-06-05 16:23:26 +09:00
Atsushi Togo 8d0db5c396 Add Phono3py.fc3_nonzero_indices 2025-06-04 17:40:45 +09:00
Atsushi Togo e10b20260a Refine behaviour of symfc-memsize 2025-05-16 22:35:48 +09:00
Atsushi Togo cc0879dde0 Add tests 2025-05-16 08:54:22 +09:00
Atsushi Togo 855ce1c3c2 Remove unit conversion factor in C routines 2025-04-29 22:31:05 +09:00
Atsushi Togo 7c0b4a2d0e Migration of the physical units system 2025-04-29 09:36:31 +09:00
Atsushi Togo 33827f7210 Update for pypolymlp v0.9 2025-03-03 10:37:37 +09:00
Janosh Riebesell e0e10db48c
Merge branch 'develop' into typos 2025-02-05 06:59:22 -05:00
Janosh Riebesell ece67a3201 fix typos and add codespell pre-commit hooks to catch future typos 2025-02-04 13:41:45 -05:00
Atsushi Togo 38ecb67988 Update auto random displacements following the change in phonopy 2025-02-04 15:30:03 +09:00
Atsushi Togo db36845a75 Colmat solver using np.linalg.pinv 2025-01-29 10:31:35 +09:00
Atsushi Togo 942b1f5e01 c-long was changed to int64_t. 2025-01-26 21:29:32 +09:00
Atsushi Togo bbd238090a Update a test due to the change of default behaviour 2025-01-15 18:10:29 +09:00
Atsushi Togo 4ee00d50c8 importskip test_random_disps_agno2 2025-01-01 10:59:28 +09:00
Atsushi Togo 2ede289425 importskip test_random_disps_agno2 2025-01-01 10:58:33 +09:00
Atsushi Togo 1d3d085db7 New --rd auto option 2025-01-01 10:43:28 +09:00
Atsushi Togo 4341f8c6c6 Change dtype=int_ to long 2024-12-18 13:23:10 +09:00
Atsushi Togo 8687da4118 Follow the change of fc interface in phonopy 2024-12-10 13:24:03 +09:00
Atsushi Togo 2b491d2327 Add test symmetrized LBTE over pinv-solvers 2024-11-25 14:16:00 +09:00
Atsushi Togo d56960a89a Set version 3.8.0 2024-11-25 13:40:01 +09:00
Atsushi Togo d65b191a78 Fix test for lapacke 2024-11-23 20:51:00 +09:00
Atsushi Togo 232f22318c Option to run without linking BLAS and LAPACK in C 2024-11-23 20:36:37 +09:00
Atsushi Togo ea4ce95c4d Refactor kaccum 2024-11-22 13:42:56 +09:00
Atsushi Togo 64bc1d9511 Increase mergin for an isotope-test 2024-11-12 11:11:49 +09:00
Atsushi Togo 92932847d6 Fix test 2024-09-05 13:08:31 +09:00
Atsushi Togo a178e369fb Add pypolymlp CLI test 2024-09-05 10:58:29 +09:00
Atsushi Togo feb22c22c1 Prefer symbols to numbers when creating PhonopyAtoms 2024-08-25 17:17:37 +09:00
Atsushi Togo e058270b6f Update to follow phonopy update for spglib v2.5 2024-08-23 11:30:14 +09:00
Atsushi Togo a77b73a5d2 Set version 3.3.2 2024-07-22 13:52:44 +09:00
Atsushi Togo f96dfab5f7 Add test of phono3py.load that reads displacements 2024-07-22 13:32:30 +09:00
Atsushi Togo b15c337458 Use same dynmat.c as phonopy 2024-07-14 17:13:07 +09:00
Atsushi Togo 9eb95a7482 Loosen test tolerance 2024-06-28 20:21:19 +09:00
Atsushi Togo 20a4021fd7 Update pypolymlp feature 2024-06-28 15:45:12 +09:00
Atsushi Togo 1550b912f8 Add option for produce_fc3 using pypolymlp 2024-06-26 22:27:49 +09:00
Atsushi Togo 7a83fdfb32 Migrate to ruff 2024-06-21 13:49:24 +09:00
Atsushi Togo 936e3af709 Support symfc 2024-06-19 15:05:39 +09:00
Atsushi Togo 935e65bd11 Update for numpy 2.0 2024-06-19 10:44:22 +09:00