LICENSE
README.md
pyproject.toml
setup.cfg
src/hrcl_jobs/__init__.py
src/hrcl_jobs/data.py
src/hrcl_jobs/dataset.py
src/hrcl_jobs/examples.py
src/hrcl_jobs/jobspec.py
src/hrcl_jobs/parallel.py
src/hrcl_jobs/pgsql.py
src/hrcl_jobs/s22.py
src/hrcl_jobs/serial.py
src/hrcl_jobs/setup.py
src/hrcl_jobs/sqlt.py
src/hrcl_jobs/tools_og.py
src/hrcl_jobs/utils.py
src/hrcl_jobs.egg-info/PKG-INFO
src/hrcl_jobs.egg-info/SOURCES.txt
src/hrcl_jobs.egg-info/dependency_links.txt
src/hrcl_jobs.egg-info/requires.txt
src/hrcl_jobs.egg-info/top_level.txt
src/hrcl_jobs.egg-info/zip-safe
src/hrcl_jobs_docking/__init__.py
src/hrcl_jobs_docking/datasets.py
src/hrcl_jobs_docking/docking_inps.py
src/hrcl_jobs_docking/jobspec.py
src/hrcl_jobs_orca/__init__.py
src/hrcl_jobs_orca/jobspec.py
src/hrcl_jobs_orca/orca_inps.py
src/hrcl_jobs_psi4/__init__.py
src/hrcl_jobs_psi4/basis_sets.py
src/hrcl_jobs_psi4/datasets.py
src/hrcl_jobs_psi4/jobspec.py
src/hrcl_jobs_psi4/methods.py
src/hrcl_jobs_psi4/psi4_inps.py
src/hrcl_jobs_qcfractal/__init__.py
src/hrcl_jobs_qcfractal/jobspec.py
src/hrcl_jobs_qcfractal/psi4_inps.py
src/hrcl_jobs_qcfractal/serial.py