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snurr-group / gRASPA

GPU Monte Carlo Simulation Code with a taste of RASPA
MIT License
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Seg fault when using RASPA-2 restart file in gRASPA #6

Closed Zhaoli2042 closed 3 months ago

Zhaoli2042 commented 9 months ago

Hilal tried to use the RASPA-2 restart file in gRASPA.

It is an issue because the header part of the restart file cannot be processed correctly in gRASPA. Need to fix.

Zhaoli2042 commented 9 months ago

Things to add/fix here:

  1. add clearer error message (runtime error) for users who feeds gRASPA with a restart file with fractional molecule, but didn't use CBCFProbability 1.0.
  2. Fix read restart functionality for fractional molecules: currently, it always returns runtime error: wrong number of bins. I guess things are sort of broken, while CBCFC has not been updated in the past months.