Published August 23, 2023
| Version v2023.08.22
Software
Open
materialsproject/pymatgen-analysis-defects: v2023.08.22
Authors/Creators
- 1. LLNL
- 2. @WMD-group @SMTG-UCL
- 3. Cambridge University
- 4. Rutgers University
Description
What's Changed
- Make e
get_lement_changemore general by @jmmshn in https://github.com/materialsproject/pymatgen-analysis-defects/pull/138 - Defect generation updates by @kavanase in https://github.com/materialsproject/pymatgen-analysis-defects/pull/133
- Update
Substitutionoxi state guessing to work with uncharged structures by @kavanase in https://github.com/materialsproject/pymatgen-analysis-defects/pull/139 - Changes to Formation Energy Diagram Plotting by @jmmshn in https://github.com/materialsproject/pymatgen-analysis-defects/pull/140
- Allow charge decorated supercell structures (No change to API) by @jmmshn in https://github.com/materialsproject/pymatgen-analysis-defects/pull/141
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2023.07.31...v2023.08.22
Files
materialsproject/pymatgen-analysis-defects-v2023.08.22.zip
Files
(179.7 MB)
| Name | Size | Download all |
|---|---|---|
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md5:b1ef839d6f16d00c87f004a0833ec6a4
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Additional details
Related works
- Is supplement to
- https://github.com/materialsproject/pymatgen-analysis-defects/tree/v2023.08.22 (URL)