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257 Commits

Author SHA1 Message Date
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
Atsushi Togo 152c41834e Fix test of force constants calculation with QE calculator 2023-11-20 08:27:10 +09:00
Atsushi Togo 27dfe17479 Fix test of force constants calculation with QE calculator 2023-11-20 07:26:00 +09:00
Atsushi Togo c487eab89f Add test of force constants calculation with QE calculator 2023-11-19 22:22:20 +09:00
Atsushi Togo ff2ddc322a Add __future__.annotation for Sequence[os.PathLike] 2023-07-02 18:28:38 +09:00
Atsushi Togo baacb00a90 Add tests for phono3py-load script 2023-07-02 18:14:23 +09:00
Atsushi Togo 8860118384 Refactor set_dataset_and_force_constants 2023-06-30 18:31:47 +09:00
Atsushi Togo 05e84bf32c Docstring update of a test 2023-06-30 11:32:23 +09:00
Atsushi Togo 36b678281f Add test for Phono3py.(phonon_)displacements setter 2023-06-29 20:17:04 +09:00
Atsushi Togo a5cfdf3aff fix: GridMatrix 2023-05-31 19:04:34 +09:00
Atsushi Togo d6d4aa3655 test: Added GridMatrix tests 2023-05-31 12:03:52 +09:00
Atsushi Togo d5b004ea97 Preparing GridMatrix test 2023-05-30 19:01:53 +09:00
Atsushi Togo 7f919a5e24 Fix one more test following the fix in phonopy 2023-05-02 13:40:58 +09:00
Atsushi Togo ed2928d213 Fix test following the fix in phonopy 2023-05-02 13:16:38 +09:00
Atsushi Togo d6ccdb8d3f Add test for Phono3pyYaml 2023-04-09 20:13:45 +09:00
Atsushi Togo 492e9effe1 Add test for conductivity (RTA, LBTE) with make_r0_average=True 2023-04-03 16:50:03 +09:00
Atsushi Togo a8f6e90075 Add test for Interaction with make_r0_average=True 2023-04-03 16:31:30 +09:00
Atsushi Togo 3a7ebb76a6 Comment out unnecessary test 2023-03-26 21:36:32 +09:00
Atsushi Togo a7c408ce75 Improve tests of get_bz_triplets_at_q 2023-02-08 12:02:49 +09:00
Atsushi Togo 8bcd533ef6 Add fortran interface and tests to gridsys_rotate_bz_grid_index 2023-02-02 22:33:52 +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 ece7d519a4 Tests for bz grid address routine in C-gridsys library and python 2023-01-25 23:32:59 +09:00
Atsushi Togo c4c54c73a7 Bug fix of ph-isotope scattering 
Bug in handling BZ-grid was fixed. Grid points on BZ surface were all included
whwere as only translationally independent ones should be included in the
summation of Tamura's formula. The impact is considered small. Some usually
unused functions that were not migrated to BZ-grid and GRG system were fixed
to work with those grid system. These functions exist for comparisons with
those in C. The tests were added for those python functions.
 2022-12-23 13:48:44 +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 42f1e19a7c Improve BZGrid 2022-10-08 19:06:30 +09:00
Atsushi Togo c823b566f0 Add tests for openmp_per_triplets 2022-09-02 12:48:14 +09:00
Atsushi Togo b0a63eaa9b Add tests for symmetry breaking grid shift 2022-08-28 21:09:53 +09:00
Atsushi Togo c4f8694469 Add tests for shifted grids 2022-08-28 19:00:58 +09:00
Atsushi Togo 2b2eff5ca2 Add test for get_fc3 with lapacke pinv solver 2022-08-28 09:34:07 +09:00
Atsushi Togo 6306339b08 Loosen test tolerance following latest phonopy update 2022-08-28 08:46:28 +09:00
Atsushi Togo 208ac277ae Loosen test tolerances following phonopy PR#224 2022-08-26 15:03:16 +09:00
Atsushi Togo 754ea8ccc3 Built-in thm-relative-adrs 2022-06-19 21:09:49 +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
Atsushi Togo 7eee8d6fbe Add safeguard to prevent running interaction with NAC phonons at gamma for non-gamma grid point as first gp of triplet 2022-03-23 16:35:31 +09:00
Atsushi Togo 9dfe8c60a7 Add test for grid.py::can_use_std_lattice 2022-03-18 14:54:28 +09:00
Atsushi Togo 1fdde8b087 Fix warnings 2022-03-16 16:39:30 +09:00
Michele Simoncelli de4fc0acf2 Added test on the velocity operator for Si. 2022-03-11 11:57:46 +00:00
Michele Simoncelli 1a97cd97cd
Merge branch 'phonopy:develop' into develop 2022-03-11 11:54:19 +00:00
Atsushi Togo c3d4190537 Add test ph_si from phonopy 2022-03-11 14:19:48 +09:00
Michele Simoncelli ec1508b155 Implemented computation of the group velocities from the velocity operator; added a test on the velocity operator. Works also with --bi option. 2022-03-11 02:48:22 +00:00
Atsushi Togo 9a3ad3c247 Manual merging Wigner-direct-solution of PR #64 2022-03-07 14:40:24 +09:00
Atsushi Togo 7a4d91363e Move tests under conductivity directory 2022-03-07 08:59:46 +09:00
Atsushi Togo 7c837e913f Loosen test tolerance 2022-03-07 08:29:49 +09:00
Atsushi Togo 3bf0e38cfc Manual merging Wigner-RTA of PR #64 2022-03-06 21:27:57 +09:00
Atsushi Togo 42a23c8230 Merge phonopy PR #178 (not PR of phono3py) 2022-03-05 17:08:09 +09:00
Atsushi Togo 416edf10f4 kaccum refactored 2022-02-18 10:39:30 +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 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 553b784ba1 Add BZGrid test with non-primitive input 2022-02-12 11:51:58 +09:00
Atsushi Togo 56b466f8a6 Implement GR-grid defined in reciprocal space 2022-02-11 21:58:55 +09:00
Atsushi Togo c3f7ee3e6f Minor update of probability distribution 2022-01-22 19:18:31 +09:00
Atsushi Togo 391d987b1d Implement probability distribution of finit displacements 2022-01-21 18:48:19 +09:00
Atsushi Togo 3bbfc367db Add a minimum test for ALM fc_calculator 2022-01-07 15:05:55 +09:00
togo 344fa135ee Increase test tolerance slightly 2021-12-08 16:21:41 +09:00
Atsushi Togo fa83274c2b Update test_kappa_LBTE.py 2021-11-02 22:18:48 +09:00
Atsushi Togo 53c90add93 Introduce isort 2021-10-23 11:35:40 +09:00