materialsproject/pymatgen v2022.0.15

on GitHub

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)