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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.
The text was updated successfully, but these errors were encountered:
@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.
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
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.
The text was updated successfully, but these errors were encountered: