coltonbh / qcio

A package for structured Quantum Chemistry data.
MIT License
4 stars 2 forks source link

Updated repr to always include .success for ProgramOutputs and to sho… #39

Closed coltonbh closed 4 months ago

coltonbh commented 4 months ago

…w this first. The last value in OptimizationResults.energies is nan if the last calulation failed.