NewYour coding agent can read the release notes before it upgrades.Set up the MCP server →
PyPI · #4512 most downloaded on PyPI
Python Materials Genomics is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project (https://materialsproject.org).
Last release 12 days ago
23 Sep 2026
Release timing varies
gaps range from 9 days to 6 months
Nearly every release is documented
notes for 59 of the last 60 stable releases
9 versions withdrawn
withdrawn after publishing
15 years old
414 releases · first in 2011
New bond fragmenter and bond dissociation analysis modules (@samblau)
Fix: increased cut-off to VoronoiNN to avoid scipy crash (@utf)
One column per quarter.
Fix to composition handling in MolecularOrbitals (@dyllamt)
MolecularOrbitals (@dyllamt)chemenv analysis module (@davidwaroquiers)Defect objects, icluding allowing rotational supercell transformations (@dbroberg)BSDOSPlotter to correctly fill in parts of DOS (@fraricci)Composition (@tamuhey)CifParser to support ICSD CIFs (@shyamd)Refactoring of tensor code to core (@montoyjh)
Bug fix for pymatgen.analysis.gb and pymatgen.io.lammps.
Bug fix for pymatgen.analysis.gb and pymatgen.io.lammps.
Massive refactoring of LAMMPS support. (@adengz)
Nothing published for this version
Grain boundary generator (Xiangguo Li @ucsdlxg)
Improved local_env and MoleculeGraph (@WardLT, @espottesmith)
Updates to ABINIT support for 8.1.3
* Misc bug fixes.
Bug-fix for missing HHI data file.
Dash docs now avaiable for pymatgen. See pymatgen.org "Offline docs" section for details.
Improvements to qchem (@samblau).
Neutron diffraciton calculator (Yuta)
Updated debye temperature formulation (Joey Montoya)
Bug fixes to phase diagram module, enumlib adaptor, local env analysis.
ReactionDiagram for calculating possible reactions between two compositions.
Support for VESTA lattice vector definitions.
Various algorithms for nearest neighbor analysis (Hillary Pan)
Improved chemenv parameters and bug fixes (David Waroquiers).
Improvements to local_env (Nils)
Phonon plotting and analysis improvements (Guido Petretto).
Added detailed Shannon radii information and method.
Add optical absorption coefficient method
Deprecated methods cleanup for 2018. Note that this may break some legacy code. Please make sure you update your code!
Pymatgen no longer depends on pyhull.
Support for HDF5 output for VolumetricData (CHGCAR, LOCPOT, etc.).
Fix for severe enumlib_caller bug. This causes enumerations not to be carried out properly due to bad accounting of symmetry of ordered sites. It resu
MPRester now supports surface data.
Massive rewrite of LAMMPSData to support more functionality (Zhi Deng)
Better exception handling in EnumlibAdaptor and EnumerateStructureTransformation.
Added many more OPs and made normalization procedure more robust (Nils Zimmermann)
Gibbs free energy of a material with respect to Pourbaix stable domains.
* VDW support (Marco Esters) * Bug fix release.
Massive refactoring of PhaseDiagram. Now, PDAnalyzer is completely defunct and all analysis is carried out within PhaseDiagram itself, e.g., pd.get_e_
* Minor bug fixes.
Input sets for GW and BSE calculations (Zhenbin Wang) and grain boundary calculations (Hui Zheng). Input sets now support overriding of POTCAR setting
PointGroupAnalyzer now allows for symmetrization of molecules. (@mcocdawc)
Fixes and minor improvements to elastic, bader and defect analyses.
Major refactoring and improvements to lammps io. (Kiran)
Misc bug fixes to elastic (J. Montaya),
Bug fixes for oxide corrections for MP queried entries, and pickling of Potcars.
New package pymatgen.ext supporting external interfaces. Materials Project REST interface has been moved to pymatgen.ext.matproj. Backwards compatibil
Selective dynamics parsing for Vasprun (Joseph Montaya)
Switch to date-based version for pymatgen.
Magnetic symmetry and CIF support. (Horton)
Fix serious bug in PointGroupAnalyzer that resulted in wrong point groups assigned to non-centered molecules.
* MultiXYZ support (Xiaohui Xu) * Misc bug fixes and cleanup.
New ferroelectric analysis module (Tess).
Massive improvements to elastic package. (Joseph Montoya)
Support for Abinit 8.2.2, including support for DFPT calculations. (Matteo)
* Pathfinder speedup * Minor bug fix for plots.
Enhancements to Phase diagram analysis and reaction calculator.
Improve Spacegroup class support for alternative settings. Add a get_settings class method.
Phonon bandstructure plotting and analysis. (Guido Petretto)
Improve support for alternative settings in SpaceGroup.
PMG settings are now prefixed with PMG_ to ensure proper namespacing.
- Minor bug fix. - Fixed elastic energy density
Your coding agent can read these notes before it upgrades. Set up the MCP server →