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129 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 e02e7c9921 Update test_random_disps_agno2 2025-06-13 13:38:22 +09:00
Atsushi Togo 71bb34aa4a Fix distance calculation in BZ 2025-06-10 18:32:13 +09:00
Atsushi Togo cbd410ac4c Run ph-ph interaction calculation with fc3-nonzero-indices 2025-06-06 13:05:44 +09:00
Atsushi Togo 8d0db5c396 Add Phono3py.fc3_nonzero_indices 2025-06-04 17:40:45 +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 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 8687da4118 Follow the change of fc interface in phonopy 2024-12-10 13:24:03 +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 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
pre-commit-ci[bot] 8bb93ee764 [pre-commit.ci] auto fixes from pre-commit.com hooks 
for more information, see https://pre-commit.ci
 2024-01-29 21:20:40 +00:00
Atsushi Togo 37eb8bb74c Update test_real_self_energy.py and test_spectral_function.py 2023-12-25 17:50:23 +09:00
Atsushi Togo 27f7d150f5 Update test_imag_self_energy.py 2023-12-25 17:01:03 +09:00
Atsushi Togo 748b016b29 Update test_imag_self_energy.py 2023-12-25 16:00:38 +09:00
Atsushi Togo 225692ed0e Remove v1 compatibility 2023-12-25 10:03:22 +09:00
Atsushi Togo fb6642ab94 Fix test_get_all_shortest 2023-12-24 19:30:05 +09:00
Atsushi Togo 49c7be6d37 Implemented shortest three atom distance measure 2023-12-24 11:49:39 +09:00
Atsushi Togo 8860118384 Refactor set_dataset_and_force_constants 2023-06-30 18:31:47 +09:00
Atsushi Togo a8f6e90075 Add test for Interaction with make_r0_average=True 2023-04-03 16:31:30 +09:00
Atsushi Togo a7c408ce75 Improve tests of get_bz_triplets_at_q 2023-02-08 12:02:49 +09:00
Atsushi Togo 27750b7cb7 Update tests for get_BZ_triplets_at_q 2023-01-27 22:08:50 +09:00
Atsushi Togo f7dae80299 Update tests for relocate_BZ_grid_address to compare traditional and GR grids 2023-01-26 21:51:43 +09:00
Atsushi Togo 724427f255 Write C gridsys test_gridsys_get_BZ_triplets_at_q_wurtzite_force_SNF 2023-01-26 18:48:40 +09:00
Atsushi Togo 3f29c73c7f Add C gridsys test_gridsys_get_triplets_at_q_wurtzite_force_SNF 2023-01-26 15:39:48 +09:00
Atsushi Togo b326e5867a Add C gridsys test_gridsys_get_triplets_at_q_wurtzite 2023-01-26 11:11:45 +09:00
Atsushi Togo 70098946d5 Add tests for fc-calculator-options str for individually fc2 and fc3 2022-10-16 22:32:14 +09:00
Atsushi Togo 0ba6cbfef9 Introduce vertical bar symbol for fc-calculator str 2022-10-16 20:17:03 +09:00
Atsushi Togo 2b2eff5ca2 Add test for get_fc3 with lapacke pinv solver 2022-08-28 09:34:07 +09:00
Atsushi Togo 208ac277ae Loosen test tolerances following phonopy PR#224 2022-08-26 15:03:16 +09:00
Atsushi Togo 7e8e4b7a03 Enabled cutoff-pair-distance with comapct fc 2022-06-05 14:49:18 +09:00
Atsushi Togo fc88a957ee Enabled cutoff-fc3-zero with comapct fc 2022-06-05 12:30:26 +09:00
Atsushi Togo 341a011bc1 Sampling frequency points for jdos 
Handling of nac_q_direction in JointDOS was written similarly to Interaction.
 2022-05-09 22:24:44 +09:00
Atsushi Togo 5b6f442ef2 Sampling frequency points for real-free-energy 
Sampling frequency points are determined by the max phonon frequency in
phonon data on grid. This commit changes the behaviour slightly.
The phonon frequencies at Gamma point is given without NAC though
previously with NAC. This change aims the uniform frequency sampling
over all grid points.
 2022-05-09 18:56:43 +09:00
Atsushi Togo e027228274 Sampling frequency points for imag-free-energy 
Sampling frequency points are determined by the max phonon frequency in
phonon data on grid. This commit changes the behaviour slightly.
The phonon frequencies at Gamma point is given without NAC though
previously with NAC. This change aims the uniform frequency sampling
over all grid points.
 2022-05-09 18:25:16 +09:00
Atsushi Togo 16cc799735 Test of Interaction.run_phonon_solver_at_gamma 2022-05-09 13:43:55 +09:00
Atsushi Togo 5e733eb629 Contain band indices in spectral function hdf5 file 2022-05-07 23:05:51 +09:00
Atsushi Togo 1a969a57cf Refactor phonon solver call procedure 2022-04-18 10:32:21 +09:00
Atsushi Togo 445b67d477 Revived triplets tetrahedron in python 2022-03-26 20:03:29 +09:00
Atsushi Togo cebed3598b Refactor JDOS 2022-03-25 09:32:42 +09:00
Atsushi Togo e8ae6ef276 Write test for JDOS integration in python 2022-03-24 23:00:13 +09:00
Atsushi Togo 1481240578 Equivalent treatment of imaginary modes to integrate JDOS in python implementation 2022-03-24 19:58:17 +09:00
Atsushi Togo 8bd306774d Introduce batch for frequency points of JDOS 2022-03-24 17:14:40 +09:00
Atsushi Togo e2f769da88 Safeguard preventing from using NAC phonons wrongly for JDOS 2022-03-23 22:18:21 +09:00