Dependency cleanup. Now, basic pymatgen requires on much fewer packages. Fixed reading of POSCAR files when more than 20 types of atoms. Misc bug fixes
Extensive support for elasticity tensor analysis (Joseph Montoya). Misc bug fixes and performance im...
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object re...
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object re...
Dependency cleanup. Now, basic pymatgen requires on much fewer packages. Fixed reading of POSCAR fil...
Bug fixes (@shyuep, @mfherbst) More type hint annotations (@shyuep) Improvements to BabelMolAdaptor ...
Fix to composition handling in MolecularOrbitals (@dyllamt) Fix to allow mixed compressed/uncompress...
Improved chemenv parameters and bug fixes (David Waroquiers). Improved Qchem IO (Shyam). Improved in...
Massive speedup of Bandstructure, especially projected band structures, parsing. Massive update to p...
Fix: increased cut-off to VoronoiNN to avoid scipy crash (@utf) Fix: Outcar parsing issues with cert...
What's Changed Bump pydefect from 0.6.2 to 0.7.0 by @dependabot in https://github.com/materialsproj...
New fast Pourbaix algorithm (@montoyjh) VASP Incar parameter checking (@richardtran415) New VASP inp...
Make pyhull optional. Sulfur correction added to MaterialsProjectCompatibility for more accurate sul...
You can now specify a different default functional choice for pymatgen by setting DEFAULT_FUNCTIONAL...
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object re...
PMG settings are now prefixed with PMG_ to ensure proper namespacing. Improve error output in comman...
Extensive support for elasticity tensor analysis (Joseph Montoya). Misc bug fixes and performance im...
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object re...
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object re...
Dependency cleanup. Now, basic pymatgen requires on much fewer packages. Fixed reading of POSCAR fil...
Bug fixes (@shyuep, @mfherbst) More type hint annotations (@shyuep) Improvements to BabelMolAdaptor ...
Fix to composition handling in MolecularOrbitals (@dyllamt) Fix to allow mixed compressed/uncompress...
Improved chemenv parameters and bug fixes (David Waroquiers). Improved Qchem IO (Shyam). Improved in...
Massive speedup of Bandstructure, especially projected band structures, parsing. Massive update to p...
Fix: increased cut-off to VoronoiNN to avoid scipy crash (@utf) Fix: Outcar parsing issues with cert...
What's Changed Bump pydefect from 0.6.2 to 0.7.0 by @dependabot in https://github.com/materialsproj...
New fast Pourbaix algorithm (@montoyjh) VASP Incar parameter checking (@richardtran415) New VASP inp...
Make pyhull optional. Sulfur correction added to MaterialsProjectCompatibility for more accurate sul...
You can now specify a different default functional choice for pymatgen by setting DEFAULT_FUNCTIONAL...
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object re...
PMG settings are now prefixed with PMG_ to ensure proper namespacing. Improve error output in comman...
Extensive support for elasticity tensor analysis (Joseph Montoya). Misc bug fixes and performance im...
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object re...
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object re...