Comments (2)
I think I fixed the error but I couldn't reproduce what led up to it (#70). That code is only called in case of critical failures of the coordinate system (fails to rebuild twice in a row and then goes to Cartesian coordinates). Continuing the discussion here: sunqm/pyscf#6
from geometric.
Great, thanks!
from geometric.
Related Issues (20)
- optimizer crash HOT 4
- New minor release? HOT 5
- [BUG] Logging configuration update causes issue in default case of no logging configured HOT 6
- [BUG] Running Transition=True fails with geometric_run_json HOT 1
- Using all the cores while minimizing the structure HOT 1
- Add option to allow success on reaching maxiter HOT 2
- xTB support request HOT 7
- Rebuild coordinate system may fail for `PrimitiveInternalCoordinates` HOT 3
- versioneer does not work with Python 3.12
- How to input Hessian HOT 4
- Breaking certain bonds and getting invidual atoms as fragments with 3 degress of freedom HOT 2
- Using ORCA via ASE with customized input file HOT 4
- Automatically assigned tmin may become too small HOT 52
- Hessian update after rejected step HOT 4
- Ideas for finite_difference_grad.py HOT 4
- permit Hessian computation through Engine? HOT 5
- [Minor BUG]: pip installation HOT 1
- Interactive optimization HOT 3
- ORCA converges in 8 steps, geomeTRIC gets stuck HOT 41
- Issue installing with Python 3.12 HOT 3
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from geometric.