Usage: myupdate [-h] [--version] [OutputFiles] OutputFiles Files from which latest XYZ coordinates need to be taken. (ADF, AMS, CFOUR, Orca, Psi4, Quild) If converged, it will provide *out.angs, *out.xyz and *out.rep files. If not converged, it will provide *out.tmp.angs, *out.tmp.xyz and *out.tmp.rep files. If no OutputFile names given, the tool will update all *out files. In the *.rep files are given the bonds, angles, and other geometric information. These conversions are done with MSC (https://www.marcelswart.eu/msc/index.html). --version Version of myreport -h Help function (this message) NB. With the \(updangs\) tool, the starting coordinates for the calculations is updated. This is especially useful for not-yet converged optimizations. For this reason the \(msinp\) system uses lines like these on input: Atoms `cat $QSOLD/$QSNAME.angs` End NB.2 The $QSOLD, $QSNAME and $QSJOBID environment variables are set on runtime (generated through \(msqs\)). Example: Type OptTs Freq File -------------------------------------------------------------------------------- Quild true false ts_ic-dha_2_3.2219339.out ADF true false ts_ic-dha_2_3.2219339.out Quild true false ts_ic-dha_2_5.2219181.out ADF true false ts_ic-dha_2_5.2219181.out Quild true false ts_sc-dha_2_3.2219340.out ADF true false ts_sc-dha_2_3.2219340.out Quild true false ts_sc-dha_2_5.2219186.out ADF true false ts_sc-dha_2_5.2219186.out