search

FragIt / fragit-main

FragIt main repository
Other
25 stars 12 forks source link

Provide some FMO output options #16

Closed cstein closed 8 years ago

cstein commented 8 years ago

It would be nice if it was possible in some sensible way to include FMO options, especially regarding basis sets and/or orbitals from the HOP scheme.

If you calculate the orbitals yourself for HOP you can distribute them WITH FragIt.

This would, however, require some restructuring of the data folders much like what is done with calcit.

cstein commented 8 years ago

This has been fixed with commit: d9bbe3f400140fde43f66e8963270da6ac655a43