search

molmod / psiflow

scalable molecular simulation
https://molmod.github.io/psiflow/
MIT License
121 stars 7 forks source link

Support nonperiodic calculations #6

Closed svandenhaute closed 1 year ago

svandenhaute commented 1 year ago

Remove the implicit assumption that all atomic structures are 3D periodic.

svandenhaute commented 1 year ago

Done, including support for cluster QM calculations using NWChem -- to be included in v2.0.0 release