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api
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Add pypolymlp CLI test
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2024-09-05 10:58:29 +09:00 |
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conductivity
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Migrate to ruff
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2024-06-21 13:49:24 +09:00 |
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cui
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Fix test
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2024-09-05 13:08:31 +09:00 |
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file_IO
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Write boundary-mfp in kappa-*.hdf5 file
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2024-02-02 08:34:42 +09:00 |
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interface
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Prefer symbols to numbers when creating PhonopyAtoms
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2024-08-25 17:17:37 +09:00 |
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other
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Migrate to ruff
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2024-06-21 13:49:24 +09:00 |
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phonon
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Update to follow phonopy update for spglib v2.5
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2024-08-23 11:30:14 +09:00 |
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phonon3
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Migrate to ruff
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2024-06-21 13:49:24 +09:00 |
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sscha
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Migrate to ruff
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2024-06-21 13:49:24 +09:00 |
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AgNO2_cell.yaml
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Fix issues #42 by improving the algorithm
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2021-03-14 15:58:39 +09:00 |
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BORN_NaCl
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Merge phonopy PR #178 (not PR of phono3py)
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2022-03-05 17:08:09 +09:00 |
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FORCES_FC3_si_pbesol
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Refactoring using pre-commit setting
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2021-10-15 16:49:41 +09:00 |
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FORCE_SETS_NaCl
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Merge phonopy PR #178 (not PR of phono3py)
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2022-03-05 17:08:09 +09:00 |
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Si-111-222-fd.tar.xz
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Add Si vasprun.xml test data
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2024-04-29 22:38:27 +09:00 |
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Si-111-222-rd.tar.xz
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Add Si vasprun.xml test data
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2024-04-29 22:38:27 +09:00 |
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conftest.py
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Add test of phono3py.load that reads displacements
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2024-07-22 13:32:30 +09:00 |
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phono3py_params-Si111-rd.yaml.xz
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Add tests for phono3py-load script
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2023-07-02 18:14:23 +09:00 |
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phono3py_params_AlN332.yaml.xz
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Add AlN test
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2021-02-22 16:02:01 +09:00 |
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phono3py_params_MgO-222rd-444rd.yaml.xz
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Update pypolymlp feature
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2024-06-28 15:45:12 +09:00 |
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phono3py_params_NaCl111.yaml
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Add two test sets
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2020-08-24 22:09:03 +09:00 |
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phono3py_params_NaCl222.yaml.xz
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Add test data of NaCl 2x2x2 supercell (PBE)
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2020-09-25 16:50:38 +09:00 |
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phono3py_params_Si-111-222-fd.yaml.xz
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Add Si test data
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2024-04-29 22:42:58 +09:00 |
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phono3py_params_Si-111-222-rd.yaml.xz
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Add Si test data
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2024-04-29 22:42:58 +09:00 |
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phono3py_params_Si-111-222.yaml
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Introduce vertical bar symbol for fc-calculator str
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2022-10-16 20:17:03 +09:00 |
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phono3py_params_Si111.yaml
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Add two test sets
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2020-08-24 22:09:03 +09:00 |
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phono3py_si_pbesol.yaml
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Add RTA kappa test
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2020-08-22 20:54:11 +09:00 |
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phonopy_disp_NaCl.yaml
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Merge phonopy PR #178 (not PR of phono3py)
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2022-03-05 17:08:09 +09:00 |
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phonopy_params-Si111-iterha.yaml.gz
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Use gz instead of lzma because test in python2.7 fails
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2020-08-26 15:04:19 +09:00 |
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phonopy_params_Si.yaml
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Add test ph_si from phonopy
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2022-03-11 14:19:48 +09:00 |
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