* PR 2792 from JaGeo bug_fix * PR 2773 from ab5424 cbar * PR 2776 from MichaelWolloch master * PR 2762 from MichaelWolloch master * PR 2774 from dgaines2 fix-poscar * PR 2667 from nwinner volumetric-data-patch * PR 2764 from naik-aakash lobster_lsodos * PR 2215 from rkingsbury cmirs * PR 2742 from materialsproject pip-dependabot * PR 2741 from materialsproject resurrect-req-txt * PR 2735 from njzjz patch-1
2022.11.7
Not secure
* PR 2724 from janosh: raise ValueError in SpacegroupAnalyzer.get_symmetrized_structure() if spglib returns no symmetries * PR 2720 by utf: Fix tensor mapping * PR 2562 from sudarshanv01: In case the Fock-matrix and eigenvalues are requested by the user (though the flags `scf_final_print` or `scf_print`), outputs.py now allows parsing both these quantities.
2022.11.1
Not secure
* Order of kwargs `fmt` and `filename` in `Structure.to()` swapped for ease of use (note: this can break codes that do not use these options as kwargs). * yuzie007 Parse "Atomic configuration" in POTCAR (52 and 54). Useful for estimating a reasonable NBANDS value. * EnumerateStructureTransformation now supports `m3gnet_relax` or `m3gnet_static` options.
2022.10.22
Not secure
* Allow env settings to override .pmgrc.yaml (janosh) * Add EntryLike type (janosh) * Update spglib to 2.0+. * cnncnnzh Method to plot the atom-resolved phonon band structures. * jmmshn More Flexible reproduction of VASP's optical code * Ameyanagi Fix the sorting of the FEFF IO module to create ATOMS input. * JaGeo Extend the ThermalDisplacementMatrices class to read cif files in P1 format. * rkingsbury Changes to FEFF I/O to support the use of non-periodic input structures. * jmmshn Merge Waverder and Wavederf * jmmshn Set the structure_charge while parsing Potcar
2022.9.21
Not secure
* chunweizhu fix the bugs when running `TEMCalculator` * munrojm Support for new MPRester.
2022.9.8
Not secure
* janosh Add AirssProvider.as_dict * gpetretto Outcar parsing optimization. * ScottNotFound Adds res file io to handle results from airss searches * janosh Fixes the `AttributeError` currently raised when passing disordered structures to methods like `get_cn()` and `get_bonded_structure()` of `CrystalNN` and other `NearNeighbors` subclasses. * naik-aakash Added new option `standard_with_comp_range` for generating lobsterin files using vasp