marathon

marathon allows you to run sets of computational chemistry calculations in batch mode.

marathon -n 8 orca first.inp second.inp
marathon -n 4 nwchem *.nw
marathon -h

Supported software

• ADF & adfnbo
• Gaussian
• GENNBO
• MOPAC
• NWChem
• ORCA & ORCA4
• Psi4

Installation

After downloading the tarball (or cloning the repository) and using cd to go where the files are, simply do a sudo make install and everything will be installed.

But marathon will need to know where ORCA is in your system. So set an environment variable in your ~/.bashrc (or equivalent) as follows:

export ORCABIN="/path/to/your/orca/"

This should point to the absolute path to the ORCA binary parent directory. ORCA may thus not be in PATH. Other programs follow the same pattern.