Related Issues (12)
- Capture geometric (or any other external package error) and wrap with `QCOPException` class HOT 1
- Propagate `print_stdout` to subprograms. HOT 1
- `print_stdout` appears to not work for geomeTRIC HOT 1
- Qcop CLI for comverting xyz file to printed out array of arrays in bohr
- Cannot sees stdout in real time when using a QCEngine adaptor.
- geometric logs (DualOutputHandler) update to handle any arbitrary update function instead of just print_stdout HOT 1
- [Add TeraChem Optimization] CalcType
- [FEATURE] - Add CREST
- [FEATURE] - Add optimizations with Sella/ASE HOT 10
- [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 HOT 1
- [BUG] - ARM installs with poetry do not work because `xtb` does not have an ARM build on pypi
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