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234 Commits

Author SHA1 Message Date
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
Atsushi Togo 1d35ca216f Add tests for supercell_energies and forces attributes of API 2024-04-30 10:53:53 +09:00
Atsushi Togo eecc4b3ceb Add Si test data 2024-04-29 22:42:58 +09:00
Atsushi Togo 3d12c0688d Add Si vasprun.xml test data 2024-04-29 22:38:27 +09:00
Atsushi Togo cc7fbfefa5 Loosen testing criteria for test_run_prop_dos 2024-04-19 16:59:52 +09:00
Atsushi Togo e50cecc1cf Loosen testing criteria for test_run_prop_dos 2024-04-19 16:51:55 +09:00
Atsushi Togo 501f1502f3 Refactor kaccum 2024-04-19 16:38:53 +09:00
Atsushi Togo ac874d115f Preparationg for v3 release 2024-04-19 14:47:15 +09:00
Atsushi Togo 4593caa9d2 Follow recent change of phonopy 2024-03-19 15:00:04 +09:00
Atsushi Togo b9c7bd23f2 Add tests for KappaDOSTHM 2024-02-19 09:32:14 +09:00
Atsushi Togo fb4076971d Add KappaDOSTHM to replace KappaDOS 2024-02-18 22:08:38 +09:00
Atsushi Togo 4ce32e7e28 Write boundary-mfp in kappa-*.hdf5 file 2024-02-02 08:34:42 +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 0d6377e9bc Update test_kappa_RTA_si_grg using denser mesh 2023-12-26 07:58:19 +09:00
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 89db2c9487 Loosen tolerance of N_U gamma 2023-12-25 16:43:34 +09:00
Atsushi Togo ebb9a241dd Loosen tolerance of N_U gamma 2023-12-25 16:25:18 +09:00
Atsushi Togo 748b016b29 Update test_imag_self_energy.py 2023-12-25 16:00:38 +09:00
Atsushi Togo 1529da23d1 Set fc3-r0-average default 2023-12-25 15:19:55 +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 717c2f7de9 Fix test of force constants calculation with QE calculator 2023-11-20 09:34:52 +09:00