Pymatgen

Welcome to new contributor e-kwsm!

* More robust smart fermi method by utf in <https://github.com/materialsproject/pymatgen/pull/2303>
* Replace-species by janosh in <https://github.com/materialsproject/pymatgen/pull/2291>
* Add warning if improper ALGO is used for hybrid calculations by Andrew-S-Rosen in <https://github.com/materialsproject/pymatgen/pull/2298>
* Wrap supercell to unit cell when performing change of setting by jmmshn in <https://github.com/materialsproject/pymatgen/pull/2300>
* Clearer handling of the MAGMOM flag in pymatgen.io.vasp.sets by Andrew-S-Rosen in <https://github.com/materialsproject/pymatgen/pull/2301>
* Add warning if LASPH != True for meta-GGA/hybrid/vdW/+U by Andrew-S-Rosen in <https://github.com/materialsproject/pymatgen/pull/2297>
* Add ability to request additional OPTIMADE fields by ml-evs in <https://github.com/materialsproject/pymatgen/pull/2315>
* Add missing elements to MPScanRelaxSet PBE .54 potentials by Andrew-S-Rosen in <https://github.com/materialsproject/pymatgen/pull/2316>

* Fix write Trajectory XDATACAR with variable lattice by gpetretto in <https://github.com/materialsproject/pymatgen/pull/2310>
* Fix small cutoff neighbor by chc273 in <https://github.com/materialsproject/pymatgen/pull/2277>
* Add Composition.replace() by janosh in <https://github.com/materialsproject/pymatgen/pull/2284>
* Ion bugfixes and enhancements by rkingsbury in <https://github.com/materialsproject/pymatgen/pull/2287>
* Fix oddly split strings and a few typos by janosh in <https://github.com/materialsproject/pymatgen/pull/2285>
* InsertionElectrode bug fix and documentation update by acrutt in <https://github.com/materialsproject/pymatgen/pull/2257>
* Remove accidentally tracked files and unset executable flag by e-kwsm in <https://github.com/materialsproject/pymatgen/pull/2296>

* Update DOI URLs by e-kwsm in <https://github.com/materialsproject/pymatgen/pull/2295>
* Documentation update: Fix missing Outcar attributes and update elemental_dos_dos string by Andrew-S-Rosen in <https://github.com/materialsproject/pymatgen/pull/2293>
* Documentation update for CutOffDictNN by ltalirz in <https://github.com/materialsproject/pymatgen/pull/2278>

* Fix to allow PhaseDiagram to be JSON-serializable with computed data cached (mkhorton, 2276)
* Temporarily revert 2239 pending investigation into slow-down in some nearest neighbor finding routines. This does not affect the behavior of any of these classes.

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 behavior for compositions with oxidation states (CompRhys, 2249)
* Fix for bad param in OPTIMADE response 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)

* Update OPTIMADE interface to allow querying multiple providers, this changes the
method signature of OptimadeRester and so is considered a backwards incompatible change (mkhorton, 2238)

* New feature to plot chemical potential diagrams (mattmcdermott, 2218), see ArXiv:2104.05986 for example
* Numerous updates to LOBSTER support for new version and including handling COBICAR, SitePotentials and MadelungEnergies (JaGeo, 2228)
* Updates and fixes for LAMMPS CombinedData (htz1992213, 2191)
* Bug fix for Bader caller (nwinner, 2230)
* Documentation fix for Composition (CompRhys, 2231)

* chc273 Major bugfix for cython handling of fractional coordinates wrapping.
* mattmcdermott Bug fix for entry_ID phase diagram plotting bug described in this Issue: 2219
* FCMeng Fix for PWSCF to distinguish same element with different oxidation state, which might have different pseudopotentials.
* gmatteo fix minor bug when reading Structure from a netcdf4 file with hdf5 groups