pypi pymatgen 2026.3.23
v2026.3.23

10 hours ago
  • PR #4595 Major reorganization of pymatgen repo. Now core functionality is in a separate pymatgen-core repo and released as a separate pypi package. All changes should be backwards compatible, i.e., pip install pymatgen still provides all the same functionality as before. (by @shyuep)
  • PR #4592 Rewrite LOBSTER parsers with memory-efficient streaming architecture (by @tomdemeyere)
  • PR #4589 Pass process_entries arguments to solid_compat in MaterialsProjectAqueousCompatibility (by @lkkmpn)
  • PR #4584 Fix unstable sorting in phase diagram (by @DanielYang59)
  • PR #4581 Add yaml for smoothPES correction (by @CompRhys)
  • PR #4579 Allow for alchemical pseudoatoms in Abinit (by @GkAntonius)
  • PR #4567 Symmetry no longer necessary to have first in geometry directive for NwChem (by @francescalb)
  • PR #4565 Remove jupyter from dev dependency group (by @DanielYang59)
  • PR #4555 Update MatPESStaticSet docstring: PBE_54 to PBE_64 (by @ThomasWarford)
  • PR #4546 Speed/stability improvements to chemenv/coordination_environments (by @lutfia95)
  • PR #4545 Chargemol fixes for VASP POTCAR 64 (by @esoteric-ephemera)
  • PR #4542 Fix types for entry processing in phase diagram and compatibility (by @janosh)
  • PR #4541 PatchedPhaseDiagram mimic PhaseDiagram Serialization (by @CompRhys)
  • PR #4535 Minor fixes to typing for io.vasp.outputs.Wavecar and io.wannier90.Unk (by @mturiansky)
  • PR #4531 Deprecate CifParser init support of filename as StringIO (by @DanielYang59)
  • PR #4530 Fix icet kwargs (by @esoteric-ephemera)
  • PR #4527 Replace assert with proper exceptions (by @DanielYang59)
  • PR #4526 VolumetricData.copy preserve subclass type (by @DanielYang59)
  • PR #4525 Minor type cleanup of io.common (by @DanielYang59)
  • PR #4522 Incar.proc_val reuse incar_parameters.json to determine types (by @DanielYang59)
  • PR #4521 Add ISEARCH parameter to incar_parameters.json (by @kavanase)
  • PR #4520 Avoid dict mutation in VaspInputSet.structure setter (by @janosh)
  • PR #4518 Enhance INCAR parsing: handle multi-line string and line continuation with backslash, fix handling of ! as comment marker (by @DanielYang59)
  • PR #4516 Python 3.14 support (by @DanielYang59)
  • PR #4515 Update periodic table data: common oxidation states, critical temperature and electrical resistivity (by @DanielYang59)
  • PR #4514 Fix Ion.as_reduced_dict doesn't reduce charge (by @DanielYang59)
  • PR #4511 Fix PD Plotter to only show lowest energy for unstable composition (by @DanielYang59)
  • PR #4507 Add references/source to periodic table data (by @DanielYang59)
  • PR #4498 Allow for setting termination_ftol for film and substrate slabs separately (by @jinlhr542)
  • PR #4482 Simplify and clean up LobsterNeighbors (by @naik-aakash)
  • PR #4481 Fix icohpcollection & add missing keyword in Lobsterin (by @naik-aakash)
  • PR #4414 Phase Diagram Serialization Improvement (by @felix-adams)
  • PR #4148 Fix consideration of translation symmetry for some (extremely rare) edge cases in LobsterEnv (by @JaGeo)

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