NEB surface reaction#350

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jungsdao wants to merge 33 commits intoddmms:mainfrom

jungsdao:neb_surf_reaction

Commits on Apr 21, 2026

change documentation

Hyunwook Jung
authored and
ElliottKasoar
committed
make python file

Hyunwook Jung
authored and
ElliottKasoar
committed
add data files

Hyunwook Jung
authored and
ElliottKasoar
committed
30 dft reference neb traj added

Hyunwook Jung
authored and
ElliottKasoar
committed
get_interpolation

hjung
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ElliottKasoar
committed
made into pytest format

hjung
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ElliottKasoar
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add analysis part

hjung
authored and
ElliottKasoar
committed
fix typo

hjung
authored and
ElliottKasoar
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App works with forward barrier

jungsdao
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ElliottKasoar
committed
enable for three different reactions

jungsdao
authored and
ElliottKasoar
committed
fix for multiple reactions

jungsdao
authored and
ElliottKasoar
committed
change docstring

jungsdao
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ElliottKasoar
committed
apply numpydocstr and change summary

jungsdao
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ElliottKasoar
committed
update metric thresholds

jungsdao
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ElliottKasoar
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remove other dft trajs

jungsdao
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ElliottKasoar
committed
use janus for NEB

jungsdao
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ElliottKasoar
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change analysis

jungsdao
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ElliottKasoar
committed
change calc_surf_reaction.py

hjung
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ElliottKasoar
committed
modify analysis for scatter

jungsdao
authored and
ElliottKasoar
committed
change calc and add move_mask to xyz

jungsdao
authored and
ElliottKasoar
committed
fix some errors

jungsdao
authored and
ElliottKasoar
committed
change app description

jungsdao
authored and
ElliottKasoar
committed
rename benchmark to oc20neb

jungsdao
authored and
ElliottKasoar
committed
add scatter with interactive app

jungsdao
authored and
ElliottKasoar
committed
change file descript for analyse_oc20neb.py

jungsdao
authored and
ElliottKasoar
committed
clean and update file description

jungsdao
authored and
ElliottKasoar
committed
Remove data directory
ElliottKasoar
committed
Rename test for consistency
ElliottKasoar
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Add spin/charge defaults and move download into test
ElliottKasoar
committed
Update janus-core dependency
ElliottKasoar
committed
Remove docs
ElliottKasoar
committed
Fix dependency clashes
ElliottKasoar
committed
Fix data paths
ElliottKasoar
committed