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RagnarB83 / ash

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
GNU General Public License v2.0
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A wrong message about XTB #379

Closed kol0760 closed 1 year ago

kol0760 commented 1 year ago

I encountered an error message when practicing Metalloprotein tutorial I: Rubredoxin .

ModuleNotFoundError: No module named 'xtb

Then I modified the content of 3-QMMM_MD.py and added "runmode='library'' as a workaround. However, a new error message appeared .

'Problem importing xTB library. Have you installed : conda install -c conda-forge xtb-python?' and ASH exited with code 9.

After installing xtb-python, I encountered a new problem with it.

AttributeError: 'Results' object has no attribute 'get_PCgradient'. Did you mean: 'get_gradient'?

RagnarB83 commented 1 year ago

Hi Thanks for trying ASH out.

The first error was a bit of a bug in the interface (importing xtb python module should not be necessary for the default runmode) I just noticed. This has now been fixed.

When you switch to runmode='library' you then need to install xtb-python like you did which fixes the second error.

The third error comes from the fact that runmode='library' in xTBTheory is currently incompatible with QM/MM pointcharge-embedding. So you need to switch back to runmode='inputfile'.

The error messages have been improved. Hopefully I can enable xtb-library pointcharge embedding soon.