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Science Updates

Torsion Meeting Summary (Mar 5, 2019)

Posted on 5 Mar 2019 by Karmen Condic-Jurkic and Jeffrey Wagner

TorsionDrive: Y. Qiu started working on TorsionDrive and was unable to replicate D. Smith’s previously reported issue with 120 degree scan intervals. D. Smith confirmed that he was also unable to replicate and he suspects it might have been a version issue.

QCFractal: Stable version of QCFractal is out and should be installed through pip or conda - always conda install qcportal -c conda-forge. QCPortal might throw an error if an older version of QCFractal is used. Hessians are supported. Documentation on how to use QCArchive can be found here, but it’s still work in progress. Otherwise, there are compute resources now available at MolSSI and people can start submitting their jobs.