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openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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GEO_REF bias value reading chokes on 2nd character #166

Closed zfekete2 closed 1 year ago

zfekete2 commented 1 year ago

As demonstrated with the attached input/output, the program aborts when called with a value field longer than 1 character (not included are working runs when 1-char value is accepted).

Cyclobutadiene_GEO_REF.zip

flatstik commented 1 year ago

This has already been fixed in the latest github pull. See https://github.com/openmopac/mopac/issues/152 .. I just ran your example without any problems on linux.

results.zip

godotalgorithm commented 1 year ago

The development version isn't flagging an error anymore, however it does state that By default, no restraining force will be used after reading in the geometry on my development machine (Mac), and it doesn't seem to be recognizing the constraining force in the calculation itself right now. The restraining force seems to be parsed and functioning correctly in the output reported by @flatstik on a Linux machine. I need to fix the source of this discrepancy before this issue can be considered resolved.