├── .gitignore ├── LICENSE ├── ard_gsm ├── __init__.py ├── driving_coords.py ├── extract.py ├── mol.py ├── qchem.py ├── reaction.py └── util.py ├── config ├── __init__.py ├── gsm.gscreate ├── gsm.inpfileq ├── limits.py ├── qchem.freq ├── qchem.gsm.end ├── qchem.gsm.start ├── qchem.opt_freq ├── qchem.opt_freq_high ├── qchem.ts_opt_freq └── qchem.ts_opt_freq_high ├── requirements.txt └── scripts ├── create_gsm_jobs.py ├── create_prod_optfreq_jobs.py ├── create_ts_optfreq_jobs.py ├── extract_reactions.py ├── filter_reactants.py ├── gsm_job_stats.py ├── make_opt_jobs.py ├── make_opt_jobs_rad.py ├── parse_qm9.py ├── refine_products_and_ts.py └── refine_reactants.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cgrambow/ard_gsm/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: 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