Main setup menu¶

  • Simulation jobs are organized by 'Job tag'
  • Parsing/analysis below is applied to job directories based on 'Job tag' set in this menu
  • All other menu settings must be set before executing steps below
  • Input from CSV files (format --> name, smiles)
In [1]:
from nextNWChem_SMILES_CSV import RDKitNWChem
rdNWChem = RDKitNWChem()
For customized control, open a terminal
NWChem input docs



Generate NWChem input file¶

In [2]:
rdNWChem.generate_nwchem_input_file()



Submit NWChem job(s) to SLURM queue¶

In [3]:
rdNWChem.cutils.submit_workflow_jobs()



Parse NWChem output¶

In [4]:
rdNWChem.nutils.check_output_values(polariz_on=True, HOMOLUMO_on=True)



Remote Storage Interface¶

In [5]:
from makalii.waihona_driver import StorageDriver
sd = StorageDriver('techx')
Amazon S3 link / Azure Blob storage link
Loaded user settings for --> techx Note: 'directory' and 'file' are search strings within a bucket