A python program for bulk job submission in NDSU CCAST Prime HPC cluster
Project description
ReadGV
This python program can edit gaussian input file, generate pbs script and submit job in NDSU CCAST Prime HPC
It can be used for other HPC by changing several 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
, defaultdefault
--group
Research group ID in Prime, type:str
, defaultkilina
--core
Number of Core to request, type:int
, default1
--mem
Memory in GB to use, type:int
, default10gb
--ncpus
Number of CPUs to request, type:int
, default16
--hours
Time request, Hours. type:int
, default:23
--mints
Time request, Minutes, type:int
, default00
--seconds
Time request, seconds, type:int
, default00
##Gaussian options
--functional
Functional name, defaultpbe1pbe
--solvent
Solvent name, defaultno solvent
--basis
Basis name for ligher elements, default6-31g*
--basis_tran
Basis name for transition metals, defaultLanl2dz
--nscf
Number of max SCF cycles, default129
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 option to check errors after optimization
- Continue job for TDDFT calculation if normal optimization termination
License:
jobsubmitG16 is freely available under an MIT License
Project details
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jobsubmitG16-0.2.1.tar.gz
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