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Probably bug in cp2k.py #15

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antoscha opened this issue Oct 18, 2018 · 2 comments
Open

Probably bug in cp2k.py #15

antoscha opened this issue Oct 18, 2018 · 2 comments

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@antoscha
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Examples "004_alkanes" are failing after successful run of cp2k with following error:
"Could not read energy and/or gradient (forces) from single point file."
I used cp2k 6.1.0.

@tovrstra
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@antoscha Can you provide an output file for a small system that causes the Error? This way I can reproduce the error and include the output in the tests. Thanks.

@antoscha
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It is the output that's produced by the run_static.sh script. Seems the function "force_helper" is yielding incorrect results during parsing. Unfortunately I don't know how to use python to give you a patch.
sp.txt

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