Issues
- 1
geometric logs (DualOutputHandler) update to handle any arbitrary update function instead of just print_stdout
#19 opened by coltonbh - 10
[FEATURE] - Add optimizations with Sella/ASE
#33 opened by avcopan - 1
[BUG] - Optimizations with geomeTRIC and xtb start to pick up the `qcio_optim.xyz` file created by geomeTRIC after a few steps in the trajectory
#34 opened by coltonbh - 0
[FEATURE] - Add CREST
#32 opened by coltonbh - 0
- 0
[Add TeraChem Optimization] CalcType
#28 opened by coltonbh - 1
Propagate `print_stdout` to subprograms.
#14 opened by coltonbh - 1
`print_stdout` appears to not work for geomeTRIC
#15 opened by coltonbh - 1
Capture geometric (or any other external package error) and wrap with `QCOPException` class
#13 opened by coltonbh - 0
- 0