search

lsmo-epfl / aiida-zeopp

AiiDA plugin for zeo++
Other
5 stars 8 forks source link

add ZeoppGeometryWorkChain, which does: #5

Closed daianedb closed 6 years ago

daianedb commented 6 years ago

1) Computes the geometry properties using Zeo++ ( -res -sa -vol) 2) Computes block pockets if non-accesible volume > 0.001

ltalirz commented 6 years ago

Thanks Daiane! I'll have a look through the code now

ltalirz commented 6 years ago

somehow, this PR got into a bit of a strange state (I think we've managed to confuse github). I'll just close this and reopen it again.