search

jkitchin / jasp

python enhancements of ase.calculators.vasp
Other
27 stars 13 forks source link

check out OUTCAR list of atom connectivity #10

Closed jkitchin closed 9 years ago

jkitchin commented 12 years ago

maybe make a function to get a connection matrix

jkitchin commented 11 years ago

I added this function that parses teh data: Vasp.get_nearest_neighbor_table

There may be issues with atom sorting though.