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

Open jeffhammond opened this issue 9 years ago • 0 comments

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!

jeffhammond avatar Nov 04 '15 06:11 jeffhammond