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49 Commits

Author SHA1 Message Date
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 5146070780 Update pypolymlp example 2025-01-13 16:19:45 +09:00
Atsushi Togo c685e37f39 Include total energy in supercell scf files 2024-12-28 08:17:04 +09:00
Atsushi Togo d3c906934c Add wien2k supercell forces for the example 2024-12-28 08:00:05 +09:00
Atsushi Togo a2de5322c1 Merge PR-323 2024-12-28 07:26:05 +09:00
Atsushi Togo 2fb353f4b5 Add document for pypolymlp interface 2024-09-19 16:14:53 +09:00
Atsushi Togo 648aceac10 Update doc 2024-08-08 11:19:11 +09:00
Atsushi Togo 8e13167f0a Update README.md in examples and fix CLI bugs 2024-08-07 18:51:13 +09:00
Atsushi Togo a1a92ed861 Fix handling datasets with random disps and update docs 2024-08-04 17:27:30 +09:00
Atsushi Togo 6947fdb118 Documentation for random displacement 2024-08-04 12:59:52 +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 3d50a56642 Fix unit conversion to calculate force constants 2023-11-19 19:02:48 +09:00
Atsushi Togo baacb00a90 Add tests for phono3py-load script 2023-07-02 18:14:23 +09:00
Atsushi Togo 995d65a66c Add NaCl example 2023-07-02 14:39:16 +09:00
Atsushi Togo 6d1e134271 Minor refactoring 2022-10-27 09:37:50 +09:00
Atsushi Togo a7957f00c7 Update README of Si-PBEsol example. 2022-10-21 09:38:59 +09:00
Atsushi Togo bf6a1862df Add 4x4x4 vasprun.xml example for fc2 2022-10-21 09:18:58 +09:00
Michele Simoncelli f663428b1b Added example on how to use the --wigner option with --read-gamma in La2Zr2O7. fc2 have been compressed as much as possible (they were imported from a DFPT calculation with QE) and only two temperatures are reported in the example. Output file tc_La2Zr2O7.out has been compressed to reduce the size. Total file size is now about 1.5MB (before compressing tc_La2Zr2O7.out was 2.3 MB). 2022-05-28 14:14:31 +01:00
Atsushi Togo a0cf02763c READMEs were changed to .md 2022-03-17 19:24:38 +09:00
Atsushi Togo e448932c26 Update README of Si-PBEsol 2022-03-16 18:24:19 +09:00
Atsushi Togo 53c90add93 Introduce isort 2021-10-23 11:35:40 +09:00
Atsushi Togo 994bda2f36 Refactoring using pre-commit setting 2021-10-15 19:30:08 +09:00
Atsushi Togo 1cc5e03c27 Refactoring using pre-commit setting 2021-10-15 16:49:41 +09:00
Atsushi Togo 98daceea59 Updated examples 2021-07-20 12:42:48 +09:00
Atsushi Togo 13408be341 Updated Si-PBEsol example 2021-07-20 11:31:36 +09:00
Atsushi Togo 6e38395615 Add ZnTe example 2021-01-24 22:14:19 +09:00
Atsushi Togo f215196158 Updated for v1.20.0 release 2020-07-30 21:30:47 +09:00
Atsushi Togo 8f7d94bc16 Change example name of pwscf to QE 2019-12-28 14:34:01 +09:00
Atsushi Togo b1d6716cc5 Fix README for 'kaccum' -> 'phono3py-kaccum' 2019-10-17 11:28:53 +09:00
Atsushi Togo 4d5b799d37 Update kappa values in AlN README 2019-07-25 17:55:40 +09:00
Antti Karttunen d5828f2c5e Example and documentation for the TURBOMOLE interface 2019-04-01 20:00:56 +03:00
Atsushi Togo 449b00acfb Update AlN example 2019-03-17 13:56:23 +09:00
Atsushi Togo 97c326d936 Update AlN-LDA FORCES_FC3 data 2019-03-14 21:53:38 +09:00
Antti Karttunen b78ae078c4 Update CRYSTAL documentation and example 2018-06-10 20:52:31 +03:00
Atsushi Togo 6e18f3ab64 Update Si.py example 2018-05-28 17:41:57 +09:00
Atsushi Togo f0a722d1bb Update phono3py script 2018-05-28 16:33:04 +09:00
Atsushi Togo 0e8d7c5323 Update example README to remove --tsym 2018-02-01 15:51:06 +09:00
Atsushi Togo 2ff11ff9a8 Update Si-PBEsol/Si.py 2017-12-12 17:46:12 +09:00
Atsushi Togo 719de85949 Write document and update script slightly for --write-phonon and --read-phonon 2017-11-29 17:54:30 +09:00
Atsushi Togo ba154d87bf Example READMEs are updated. 2017-11-29 17:53:22 +09:00
Atsushi Togo d71ff5e78e Update AlN-LDA example 2017-04-04 11:24:07 +09:00
Atsushi Togo 320bdcb7ef Add AlN example 2017-04-03 16:38:27 +09:00
Atsushi Togo f9f85bc081 Add Si PBE and LDA examples 2017-03-12 12:47:21 +09:00
Atsushi Togo f7f6945fc0 Update Si PBEsol example 2017-03-12 11:58:21 +09:00
Atsushi Togo 92aa1bd0c7 Add compressed pwscf output files for Si example 2017-03-10 12:33:49 +09:00
Antti Karttunen d02d000d08 Fixed one more corrupted example output 2017-02-06 21:14:11 +02:00
Antti Karttunen 7c6dc44dd1 Fix example 2017-02-06 17:25:00 +02:00
Antti Karttunen 7e5276a592 CRYSTAL interface for Phono3py 2017-02-06 17:18:58 +02:00
Atsushi Togo 18fa1b1f4d Module name change from anharmonic to phono3py 2016-10-31 10:44:41 +09:00