Change log

v2022.0.15

Welcome to new contributors @blokhin, @pzarabadip, @ml-evs, @wuxiaohua1011, @janssenhenning and @penicillin0. A reminder to all new contributors to ensure your information is accurate at https://pymatgen.org/team.html so that you are acknowledged appropriately by filling out the linked form.

  • Breaking change in PhaseDiagram serialization which will affect any users of BasePhaseDiagram which has now been removed (@shyuep, 2b9911d)

  • Speed up nearest-neighbor routines & structure graph generation (@ltalirz, #2239)

  • Add two more pre-defined OPTIMADE aliases (@blokhin, #2242)

  • Refactor interface_reactions module, adding support for Plotly (@mattmcdermott, #2233)

  • Update NOMAD access in MPRester (@wuxiaohua1011, #1958)

  • General improvements to Phase Diagram code (@CompyRhys, #2263, #2264, #2268)

  • Improve appearance of periodic table heatmap (@penicillin0, #2272)

  • Small improvements to battery classes (@jmmshn, #2262)

  • Fix for Composition.chemical_system to match expected behaviour for compositions with oxidation states (@CompRhys, #2249)

  • Fix for bad param in OPTIMADE reponse fields (@ml-evs, #2244)

  • Fix for issue in parsing bandOverlaps.lobster file (@pzarabadip, #2237)

  • Fix for Moladaptor (@orioncohen, #2269)

  • Fix for incorrect Potcar hash warnings (@mkhorton, #2273)

  • Type hint and correct documentation of Structure.remove_site_properties (@kmu, #2256)

  • Type hint improvements across pymatgen (@janosh, #2241, #2247, #2261)

  • Add pymatgen-io-fleur addon to addons page (@janssenhenning, #2232)