Analyze NREL OPV database

Download OPV database file from S3

from waihona.waihona_driver import StorageDriver
sd = StorageDriver(
    'techx',
    default_dir='nrel',
    default_file='opv',
    default_bucket='chemistream-examples',
    default_dnld='/home/hpcuser/cluster_shared_storage/examples_nwchem/example_opvdb')

Amazon S3 link / Azure Blob storage link

Loaded user settings for --> techx

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Load OPV data and setup analysis module

• DB indices is a comma separated list of database index rows
• Lists within a comma separated list will be expanded eg 1,[3,5], 8 --> [1, 3, 4, 5, 8]
• A good small test is for DBindices --> 13349, 444, 8166, 12901

import sys
sys.path.append('..')
from opvDB import RDKitAnalyzeOPVDB
dbObj = RDKitAnalyzeOPVDB('nrel_database_files/opv_db.csv.gz')

w = dbObj.data['smile']

min_index=0
min_length=10000

for iis, smiles in enumerate(w):
    length = len(smiles)
    if (length < min_length) and (length > 14):
        min_length = length
        min_index = iis

print(min_index)
print(min_length)

Generate NWChem input file(s)

dbObj.generate_input_files()

Submit NWChem job(s) to SLURM queue

dbObj.cutils.submit_workflow_jobs()

Bond order analysis w/DDEC6

import sys
sys.path.append('..')
from DDEC6_analysis import DDEC6analysis
dd6 = DDEC6analysis()

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