Improved chemenv parameters and bug fixes (David Waroquiers). Improved Qchem IO (Shyam). Improved interfacial reactions. local_env update (Nils). Improved ABINIT support (@gmatteo). Misc bug fixes
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/2022.7.19...20...
New fast Pourbaix algorithm (@montoyjh) VASP Incar parameter checking (@richardtran415) New VASP inp...
Dependency cleanup. Now, basic pymatgen requires on much fewer packages. Fixed reading of POSCAR fil...
ReactionDiagram for calculating possible reactions between two compositions. Misc bug fixes for Enum...
Fix to composition handling in MolecularOrbitals (@dyllamt) Fix to allow mixed compressed/uncompress...
Bug fixes (@shyuep, @mfherbst) More type hint annotations (@shyuep) Improvements to BabelMolAdaptor ...
Massive speedup of Bandstructure, especially projected band structures, parsing. Massive update to p...
Extensive support for elasticity tensor analysis (Joseph Montoya). Misc bug fixes and performance im...
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2022.12.16.b....
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/2022.8.22...20...
New MonteCarloRattleTransformation and phonopy integration (@utf) New structure connectivity feature...
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2022.12.16a.....
Improvements to qchem (@samblau). Improvements to nwchem to support tddft input and parsing (@shyuep...
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2023.05.04......
Phonon plotting and analysis improvements (Guido Petretto). Voronoi site finder (Hanmei Tang) Some b...
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/2022.7.19...20...
New fast Pourbaix algorithm (@montoyjh) VASP Incar parameter checking (@richardtran415) New VASP inp...
Dependency cleanup. Now, basic pymatgen requires on much fewer packages. Fixed reading of POSCAR fil...
ReactionDiagram for calculating possible reactions between two compositions. Misc bug fixes for Enum...
Fix to composition handling in MolecularOrbitals (@dyllamt) Fix to allow mixed compressed/uncompress...
Bug fixes (@shyuep, @mfherbst) More type hint annotations (@shyuep) Improvements to BabelMolAdaptor ...
Massive speedup of Bandstructure, especially projected band structures, parsing. Massive update to p...
Extensive support for elasticity tensor analysis (Joseph Montoya). Misc bug fixes and performance im...
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2022.12.16.b....
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/2022.8.22...20...
New MonteCarloRattleTransformation and phonopy integration (@utf) New structure connectivity feature...
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2022.12.16a.....
Improvements to qchem (@samblau). Improvements to nwchem to support tddft input and parsing (@shyuep...
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/v2023.05.04......
Phonon plotting and analysis improvements (Guido Petretto). Voronoi site finder (Hanmei Tang) Some b...
Full Changelog: https://github.com/materialsproject/pymatgen-analysis-defects/compare/2022.7.19...20...
New fast Pourbaix algorithm (@montoyjh) VASP Incar parameter checking (@richardtran415) New VASP inp...
Dependency cleanup. Now, basic pymatgen requires on much fewer packages. Fixed reading of POSCAR fil...