Releases & Announcements

Follow this topic to be informed of new pymatgen releases.


  • Type hints now available for core classes.
  • New pymatgen.util.typing module for useful types.
  • Misc bug fixes.


  • Small speeds to Structure.get_all_neighbors.
  • Big fixes for gulp_caller. (@kmu)
  • Plot fatbands from Lobster. (@jageo)
  • Speed up get_ir_mesh (@utf)
  • Parsing of plasma frequencies from Outcar.
  • Miscellaneous bug fixes.


  • Numerous updates and improvements to defect classes (@dbroberg)
  • New API for MEGNET models, see (@shyuep)
  • Update to NMR symmeterization (@dongsenfo)
  • Change CIF indexing (@kmu)
  • Add BoltzTraP mode to NonSCF input sets (@utf)


  • New VASP Input Set “from previous” interface (@utf)
  • ELFCAR support (@mkhorton)
  • Improvements to plotting of band structures and densities of states (@ShuaishuaiYuan)
  • Convenience functions added to Composition including chemical system convention (@mkhorton)
  • Various bug fixes (@mkhorton, @utf)
  • Improvements to MEGNET API (@shyuep)
  • Improvements to Structure interpolation (@mturiansky)


  • New interface class (@sivonxay, @kylebystrom, @shyamd)
  • Updates to SlabGenerator (@richardtran415)
  • Updates to PiezoTensor (@dongsenfo)
  • Add support for parsing on-site density matrix to Outcar (@mkhorton, @mhsiron, @clegaspi)
  • Fixes for magnetic space groups (@simonward86)
  • Fixes for Lobster class (@JaGeo)
  • Fix for FEFF (@stevetorr)
  • Fix for Waveder (@JRSuckert)


  • Improvements to grain boundary transformations and Rester (@Tinaatucsd)
  • Improvements to AdsorbateSiteFinder (@oxana-a)
  • Improvements to Waveder support (@JRSuckert)
  • Improvements to run type detection (@darnoceloc)
  • Add XAS data to Rester (@yimingchen95)
  • Fix to ATAT input/output (@dongsenfo)
  • Initial support for Prismatic input (@mkhorton)


  • Bug fixes (@shyuep, @mfherbst)
  • More type hint annotations (@shyuep)
  • Improvements to BabelMolAdaptor (@smheidrich)
  • Convenience Transformations for AdsorbateSiteFinder (@mkhorton)


  • pycodestyle now enforced, except on tests. Developers should install


  • Massive updates to type annotations, especially for core classes.
  • pycodestyle, pydocstyle and mypy will henchforth be enforced for all new PRs.


  • IRSpectra class (@henriquemiranda)
  • Much faster get_neighbors written in Cython (@chc273).
  • VolumetricData allows for sum or substraction of data with different
    structures, with warnings.