search

uw-cmg / MAST

MAterials Simulation Toolkit for use with pymatgen
17 stars 8 forks source link

StructOpt Skip over troubled VASP jobs #419

Closed akacz closed 8 years ago

akacz commented 9 years ago

If one VASP job fails to converge after multiple runs, we need to prevent entire generation from being held up.

thardaway1 commented 9 years ago

In this case I forced output files (OUTCAR and OSZICAR) to be replaced with "Bad Fitness", when VASP job fails to converges for 'n' number of times. This is a temporary/easy solution, but I think this could be a flexible solution, if user is allowed to set 'n' in the input file.

cmgtam commented 8 years ago

Will not fix: all future StructOpt development is being handled at https://github.com/uw-cmg/StructOpt_modular. Closing this issue, since it only applies to MAST/StructOpt integration, and MAST and StructOpt are being decoupled (MAST will no longer be managing StructOpt in the newer versions; StructOpt may or may not decide to call MAST).