jobsubmitG16

This Python program can edit Gaussian input files, generate PBS scripts, and submit jobs to NDSU CCAST Prime HPC. It can be used for other HPCs by change default PBS environmental variables

Installation

pip install jobsubmitG16

Running jobsubmitG16

python -m jobsubmitG16 [-options] [values] 
some options are mutually exclusive

• -com raw input files are in in g16 format with com extension
• -gjf raw input files are in in g16 format with gjf extension
• -xyz raw input files are in in xyz format with xyz extension
• -keyincom Read Gaussian option keys from com/gjf files. Not applicable for xyz files
• -formatcom Format com/gjf files if True, else False
• -nopbs No pbs file if True
• -nojobsub Jobs will be prepared but won't be submitted if True

###Resource setup

• --queue Queue name, type: str, default default
• --group Research group ID in Prime, type: str, default kilina
• --core Number of Core to request, type: int, default 1
• --mem Memory in GB to use, type: int, default 10gb
• --ncpus Number of CPUs to request, type: int, default 16
• --hours Time request, Hours. type: int, default: 23
• --mints Time request, Minutes, type: int, default 00
• --seconds Time request, seconds, type: int, default 00

###Gaussian options

• --functional Functional name, default pbe1pbe
• --solvent Solvent name, default no solvent
• --basis Basis name for ligher elements, default 6-31g*
• --basis_tran Basis name for transition metals, default Lanl2dz
• --nscf Number of max SCF cycles, default 129

About the model

• --charge Charge of the model, if not read from com file. No default
• --multiplicity multiplicity of the model if not read from com file. No default
• --other All other keys not listed, input as full string. No default

Pipeline features:

• adding options to check errors after optimization calculation
• Continue job for TDDFT calculation if optimization terminate normal

License:

jobsubmitG16 is freely available under an MIT License