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36 Commits

Author SHA1 Message Date
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
Atsushi Togo f96dfab5f7 Add test of phono3py.load that reads displacements 2024-07-22 13:32:30 +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 936e3af709 Support symfc 2024-06-19 15:05:39 +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 3d12c0688d Add Si vasprun.xml test data 2024-04-29 22:38:27 +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 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 d5b004ea97 Preparing GridMatrix test 2023-05-30 19:01:53 +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 c4f8694469 Add tests for shifted grids 2022-08-28 19:00:58 +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 c3d4190537 Add test ph_si from phonopy 2022-03-11 14:19:48 +09:00
Atsushi Togo 42a23c8230 Merge phonopy PR #178 (not PR of phono3py) 2022-03-05 17:08:09 +09:00
Atsushi Togo 098b7e0e2a GR-grid matrices are saved in hdf5 files 2022-02-15 17:47:16 +09:00
Atsushi Togo 3bbfc367db Add a minimum test for ALM fc_calculator 2022-01-07 15:05:55 +09:00
Atsushi Togo 53c90add93 Introduce isort 2021-10-23 11:35:40 +09:00
Atsushi Togo 1cc5e03c27 Refactoring using pre-commit setting 2021-10-15 16:49:41 +09:00
Atsushi Togo bfadfba049 Added an option to enable phono3py-v1 emulation. 2021-07-19 15:16:39 +09:00
Atsushi Togo 3b81c75c9a Wrote docstrings in conftest.py 2021-07-18 14:48:47 +09:00
Atsushi Togo 7e0ce3a603 Added tests of smallest vectors and cutoff fc3 2021-07-09 23:08:34 +09:00
Atsushi Togo 6bbb489213 Put relocate_BZ_grid_address in phono3py 2021-02-27 13:04:24 +09:00
Atsushi Togo 86cec59a16 Add AlN test 2021-02-22 16:02:01 +09:00
Atsushi Togo e534930063 Add test with sigma=0.1 for RTA kappa 2021-01-27 16:05:08 +09:00
Atsushi Togo 092dd3e396 Update tests 2021-01-24 09:00:34 +09:00
Atsushi Togo ceb4e3b280 Added test using NaCl 2x2x2 PBE 2020-09-25 19:22:19 +09:00
Atsushi Togo 14b733a370 Use gz instead of lzma because test in python2.7 fails 2020-08-26 15:04:19 +09:00
Atsushi Togo 3801539196 SSCHA code was updated. 2020-08-26 12:55:17 +09:00
Atsushi Togo 8514c42a63 Add test for SupercellPhonon 2020-08-25 07:24:35 +09:00
Atsushi Togo 5d6609dfd5 Wrote thermal conductivity tests 2020-08-23 10:42:49 +09:00
Atsushi Togo 3904e13306 Add RTA kappa test 2020-08-22 20:54:11 +09:00