Comments (4)
leeping
commented on June 25, 2024
This is related to #82 which changed the internal API for Engine objects. It should be fixable with changing a single line in PySCF's Engine implementation. I'll cut a release this morning as well.
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leeping
commented on June 25, 2024
I made a PR to pyscf that should resolve the issue here: pyscf/pyscf#309
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leeping
commented on June 25, 2024
Now that the PR is merged (thanks @sunqm ), could you check out the latest commit of both codes and try again?
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xptree
commented on June 25, 2024
It works. Thanks!
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Related Issues (20)
- 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
- Separate handling of empirical geometry-dependent corrections HOT 1
- Optimization of molecular crystals (and other periodic systems) HOT 1
- optimizeGeometry doesn't converge, although optimization seems okay HOT 2
- [PYSCF] Geometry Optimisation - No message of failing to converge within the maxsteps HOT 1
- Sign Error with `frequency_analysis` function HOT 1
- Error with latest code HOT 1
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