3.4.0
·
1476 commits
to 0e08402ae5f76107e6ea738e980fca750760fed5
since this release
- Major efficiency updates:
- Uses
_scan_sm_stol_till_matchand turbo-chargedStructureMatchermethods fromdoped
v3, speeding up structure matching (e.g. insnb-regeneratefor identifying distinct defect
geometries) by >~3 orders of magnitude. - Uses caching in atomic displacement calculations (for
"disp"/"max_dist"metrics) - Use efficient Voronoi analyzer from
dopedv3for multiplicity determination. - More efficient (and cleaner) plotting with many defects/distortions
- Uses
- Add
Dimerto default distortions grid output for vacancies, following discussions and testing for
cation vacancies in oxides. - Miscellaneous:
- All
snb-xxxfunctions now auto-detect if running within a defect folder or in a top-level
directory (i.e. auto--allbehaviour). - Handling of gzipped
OUTCAR.gzfiles for energy parsing. - For (rare) cases of degenerate choices of NNs to distort in terms of distance, but non-degenerate
combinations(e.g. distorting 2 NNs of a square coordination, could be cis or trans choices),
the choice is made deterministically; choosing the combination with the shortest distances between
distorted NNs (i.e. the cis choice). - Greater verbosity control
- Some code cleanup and formatting, and robustness updates
- All