What's Changed
- Add noccu_band by @ahxbcn in #35
- Model for vacancy formation energy calculation by @ahxbcn in #36
- Delete useless code by @ahxbcn in #37
- Vacancy model update by @ahxbcn in #38
- Fix bug about building crystals in vacancy formation energy calculation by @ahxbcn in #39
- Vacancy by @ahxbcn in #40
- support AbacusStru write to cif file by @ahxbcn in #41
- Support write empty atoms to X in AbacusStru.write2cif by @ahxbcn in #42
- Write cif for check in model vacancy by @ahxbcn in #43
- Vacancy by @ahxbcn in #44
- Update README to include doc for models by @ahxbcn in #45
- Use original stru instead of supercell stru for energy with no defect by @ahxbcn in #48
- Use kspacing instead of kpt in vacancy model by @ahxbcn in #49
- Collect coordinate and cell in each ion step by @ahxbcn in #50
- Add do extra scf calculation after cell-relax finished by @ahxbcn in #51
- Methods of AbacusSTRU for fixing atoms by @ahxbcn in #53
- Model for vibrational analysis by @ahxbcn in #54
- Fix read ase by @ahxbcn in #56
- Remove usage of deleted method in AbacusSTRU.fix_atom_by_coord by @ahxbcn in #55
- Pp dict by @ahxbcn in #57
- Permute axis method in AbacusSTRU and AbacusATOM by @ahxbcn in #58
Full Changelog: v0.4.27...v0.4.51
Contributors
ahxbcn