v0.4.51

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

v0.4.27

What's Changed

• fix get energy in collectdata
• modify the default of kspacing to 0.14 in inputs
• add parameter to control copy or symlink pp and orb files
• add read/write cube function
• support relax parameters for default collectdata
• support transfer STRU to ase/Atoms pymatgen/Structure subjector
• add elastic model

Full Changelog: v0.4.26...v0.4.27

v0.4.26

Full Changelog: v0.4.25...v0.4.26

What's Changed

• Add the plot of largest stress gradient in aserelax model
• support "stru" format in translate strus
• support the report and comparison of magnetic moment in sptest model
• support automatic setting of U and initial magnetic moment in inputs model

Full Changelog: v0.4.25...v0.4.26

v0.4.25

Full Changelog: v0.4.24...v0.4.25

v0.4.24

Merge pull request #26 from pxlxingliang/develop

update

v0.4.20

What's Changed

• return 0/1 in model_uploadDataset by @pxlxingliang in #7
• v0.0.2 by @pxlxingliang in #8
• Develop by @pxlxingliang in #9
• Develop by @pxlxingliang in #10
• Develop by @pxlxingliang in #11
• merge by @pxlxingliang in #12
• Develop by @pxlxingliang in #14
• Develop by @pxlxingliang in #15
• Develop by @pxlxingliang in #16
• Develop by @pxlxingliang in #19
• Develop by @pxlxingliang in #20
• update by @pxlxingliang in #21
• update by @pxlxingliang in #22
• Update pyproject.toml and LGPL-v3 Licence by @QuantumMisaka in #23
• Develop by @pxlxingliang in #24

New Contributors

• @QuantumMisaka made their first contribution in #23

Full Changelog: v0.3.119...v0.4.20

v0.1.0

What's Changed

• Develop by @pxlxingliang in #11

Full Changelog: v0.0.3...v0.1.0

v0.0.4: Merge pull request #11 from pxlxingliang/develop

Develop

v0.0.3

Merge pull request #10 from pxlxingliang/develop

Develop

v0.0.2

Merge pull request #8 from pxlxingliang/develop

v0.0.2