github-actions
released this
30 Jan 05:34
·
1476 commits
to 0e08402ae5f76107e6ea738e980fca750760fed5
since this release
- Major efficiency updates:
- Uses
_scan_sm_stol_till_match
and turbo-chargedStructureMatcher
methods fromdoped
v3
, speeding up structure matching (e.g. insnb-regenerate
for 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
doped
v3
for multiplicity determination. - More efficient (and cleaner) plotting with many defects/distortions
- Uses
- Add
Dimer
to default distortions grid output for vacancies, following discussions and testing for
cation vacancies in oxides. - Miscellaneous:
- All
snb-xxx
functions now auto-detect if running within a defect folder or in a top-level
directory (i.e. auto--all
behaviour). - Handling of gzipped
OUTCAR.gz
files 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