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xtb@readuct not starting #8

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chburger opened this issue Jan 26, 2025 · 1 comment
Open

xtb@readuct not starting #8

chburger opened this issue Jan 26, 2025 · 1 comment

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@chburger
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I have compiled readuct for xtb and xtb.module.so was generated.
When I start readuct with the following YAML input file,
the program immediately stops with:

systems:

  • name: tsnew
    path: benzene.xyz
    program: xtb
    method_family: GFN2
    , ...
    No SCINE module named 'Xtb' providing 'GFN2' is currently loaded.
    Please add the module to the SCINE_MODULE_PATH
    or load the corresponding Python module in order for it to be accessible.
    terminate called after throwing an instance of 'std::runtime_error'
    what(): Failed to load method/program.

In Python it works.

Best regards

Peter

@weymutht
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Have you tried to add the path to the directory containing the file xtb.module.so to the environment variable SCINE_MODULE_PATH?

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