Comments (3)
awvwgk
commented on July 17, 2024
Hessians would only be available by numerical differentiation so far. Up to now I'm not sure where I want to implement this exactly, there are three viable options on the table here:
- Implement a driver in the C-API in
xtbupstream (there is an implementation for the standalone already, but we don't want to use it in the API due to possible side-effects and IO) - Have a driver in the Python API implement the numerical differentiation
- Rely on the framework to figure it out (e.g. ASE is providing quite efficient and parallel implementations itself)
Currently, I'm following strategy 3 for this purpose, but this might be suboptimal together with QCEngine (as there is no differentiation procedure and the xtb harness cannot restart).
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WardLT
commented on July 17, 2024
Thanks for the quick reply! Let me know if I could assist with strategy 3.
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awvwgk
commented on July 17, 2024
I opened an issue at QCEngine regarding the numerical differentiation.
The other thing probably needed for xtb in QCEngine would be a restart functionality in xtb.qcschema.harness.run_qcschema, in the ASE calculator I can simply store the void* API objects and reuse them later, but I guess this won't be possible with QCEngine.
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Related Issues (20)
- Suggestion: Clarify the distinction between `tblite` and `xtb-python` in the README HOT 2
- Access to the atomic polarizabilities (e.g., GFN2) HOT 4
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- Please add HOMO, LUMO and H-L gap in `xtb.ase.calculator`
- Silence console output
- calculation that worked on 20.1 is failing on later versions HOT 3
- make geometric optimization in python
- Version Number Is Hardcoded Incorrectly in __init__.py
- Highly Variable and Degraded Performance from PyPi installation
- `typing_extentions` missing from dependencies.
- xtb does not close file descriptors used in .set_output(filename)
- Document threading performance from conda-forge install
- Simplify build by switching to meson-python HOT 1
- Fails to import xtb.interface on MacOS (M1) HOT 2
- ASE calculator implementation for the xtb program with implicit solvent model
- configure fails to find xtb because it only uses pkgconfig (with -Ddefault_library=shared) HOT 2
- Installing with Conda isn't working HOT 1
- Unhandled xTB errors such as NaN energy, incorrect net charge, and huge partial charges HOT 2
- Memory Overflow of the ASE calculator HOT 3
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