Add grepper fallback for output get_final_energy, get_gradient, and get_structure#237
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get_final_energy, get_structure, get_gradient, get_charge, and get_mult now fall back to parsing the plain-text .out file when no property JSON is available. The fallback is on by default and can be disabled with fallback=False. This covers external methods like GFN-FF that write a property JSON with no geometry entries. A new example (exmp054) demonstrates the pattern with a GFN-FF geometry optimisation. A new nox session out_gen regenerates the committed .out fixture from a real ORCA run, stripping all system-specific content.
haneug
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timmyte
requested changes
May 7, 2026
timmyte
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timmyte
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Solid work.
And thanks for adding extensive tests.
Just make sure to put code in the PR description into mono-space font.
timmyte
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Jun 1, 2026
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Description
get_final_energy,get_structure,get_gradient,get_charge, andget_multnow fall back to parsing the plain-text.outfile when no property JSON is available. The fallback is on by default and can be disabled with the keyword argumentfallback=False.This covers external methods like GFN-FF that write a property JSON with no geometry entries. A new example demonstrates the pattern with a GFN-FF geometry optimization.
A new nox session out_gen regenerates the committed .out fixture from a real ORCA run, stripping all system-specific content.
Release Notes
Added
get_final_energy,get_gradient, andget_structurethat allows to parse these properties from the.outfile if no JSON output is available (Add grepper fallback for output get_final_energy, get_gradient, and get_structure #237).