Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

how to use basis.basis_set to override default path for basis set? #8

Open
jeffhammond opened this issue Nov 4, 2015 · 0 comments
Open
Labels

Comments

@jeffhammond
Copy link
Collaborator

Can you tell me how/where to use basis.basis_set to override the basis set directory? TOPDIR is different on the login and compute nodes of my system, so I need to replace /storage/home_intel/jrhammo with /home. Of course I can do this manually and recompile, but then I cannot run on the login node for debugging.

Tue Nov  3 23:03:38 2015: Starting task: h2o-pvdz.molecule
terminate called after throwing an instance of 'aquarius::input::BasisSetNotFoundError'
  what():  /storage/home_intel/jrhammo/AQ-CTF/aquarius/basis/cc-pVDZ

Thanks!

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
None yet
Development

No branches or pull requests

1 participant