* Q-Chem updates to NBO and new geometry optimizer, PR 2521 by samblau * Bug fix for VolumetricData, PR 2525 by jmmshn * Bug fix for MPRester, PR 2531 by janosh
2022.5.19
Not secure
* Added option for additional criteria to be passed to MPRester.get_entries_in_chemsys (shyuep).
2022.5.18.1
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* Initial support for parsing ML MD runs from vasprun.xml (shyuep).
2022.5.18
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* Bug fix for sulfide_type. Sometimes symmetry analysis fails because of tolerance issues. A fallback to analyze all sites.
2022.5.17
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* PR 2518 from JaGeo. Fixed wrong line in ICOHPLIST.lobster being read to assess whether orbitalwise interactions are included in these files. * PR 2520 from Andrew-S-Rosen. Adds a new property to the `PointGroupAnalyzer`: the rotational symmetry number. * PR 2522 from jmmshn. Fixes PD JSON serialization. * PR 2514 from qianchenqc. Replaced the IALGO tag with ALGO as recommended in the vasp documentation <https://www.vasp.at/wiki/index.php/IALGO>. * PR 2404 from nheinsdorf. Added a method that gets all the neighbors up a maximum distance for a Structure, and groups these 'bonds' according to their symmetry. * PR 2509 from jacksund Fix NMR Set.
2022.4.26
Not secure
* Fix dipole units in recent vasp versions (at least 6.3, maybe even before) (fraricci) * Removed complex numbers from the definition of WSWQ (jmmshn) * MP database version logging is now no longer logged in the .pmgrc.yaml but rather in the .mprester.log.yaml. This avoids the MPRester constantly rewriting a config file and causing users' pymatgen to completely fail.