ReactionDiagram for calculating possible reactions between two compositions. Misc bug fixes for EnumlibAdaptor and MagOrderingTransformatio
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2022.12.16.b....
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/2022.7.19...20...
Bug fixes (@shyuep, @mfherbst) More type hint annotations (@shyuep) Improvements to BabelMolAdaptor ...
ReactionDiagram for calculating possible reactions between two compositions. Misc bug fixes for Enum...
Improved chemenv parameters and bug fixes (David Waroquiers). Improved Qchem IO (Shyam). Improved in...
Improvements to reaction calculator (@mattmcdermott) VASP input set for SCAN from Materials Project,...
New bond fragmenter and bond dissociation analysis modules (@samblau) Improvements to MoleculeGraph ...
Fix for severe enumlib_caller bug. This causes enumerations not to be carried out properly due to ba...
Better exception handling in EnumlibAdaptor and EnumerateStructureTransformation. Allow bypassing of...
Pymatgen no longer depends on pyhull. MPRester method to get interface reaction kinks between two re...
Fix: increased cut-off to VoronoiNN to avoid scipy crash (@utf) Fix: Outcar parsing issues with cert...
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2023.05.04......
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/2022.8.22...20...
New fast Pourbaix algorithm (@montoyjh) VASP Incar parameter checking (@richardtran415) New VASP inp...
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2022.12.16a.....
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2022.12.16.b....
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/2022.7.19...20...
Bug fixes (@shyuep, @mfherbst) More type hint annotations (@shyuep) Improvements to BabelMolAdaptor ...
ReactionDiagram for calculating possible reactions between two compositions. Misc bug fixes for Enum...
Improved chemenv parameters and bug fixes (David Waroquiers). Improved Qchem IO (Shyam). Improved in...
Improvements to reaction calculator (@mattmcdermott) VASP input set for SCAN from Materials Project,...
New bond fragmenter and bond dissociation analysis modules (@samblau) Improvements to MoleculeGraph ...
Fix for severe enumlib_caller bug. This causes enumerations not to be carried out properly due to ba...
Better exception handling in EnumlibAdaptor and EnumerateStructureTransformation. Allow bypassing of...
Pymatgen no longer depends on pyhull. MPRester method to get interface reaction kinks between two re...
Fix: increased cut-off to VoronoiNN to avoid scipy crash (@utf) Fix: Outcar parsing issues with cert...
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2023.05.04......
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/2022.8.22...20...
New fast Pourbaix algorithm (@montoyjh) VASP Incar parameter checking (@richardtran415) New VASP inp...
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2022.12.16a.....
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2022.12.16.b....
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/2022.7.19...20...
Bug fixes (@shyuep, @mfherbst) More type hint annotations (@shyuep) Improvements to BabelMolAdaptor ...