Adding ESS - ReactionMechanismGenerator/ARC GitHub Wiki

Follow these guidelines to ad support for a new electronic structure software:

• Make sure this ESS is supported by Arkane (if not, add it separately).
• In common.py modify check_ess_settings(), determine_ess()
• Modify Tests: commonTest.test_check_ess_settings(), job/jobTest.py, job/trshTest.py
• In job/job.py modify write_input_file(), deduce_software(), set_file_paths() if additional files should be uploaded
• If needed, in job/job.py modify _upload_check_file() and _download_output_file()
• Modify job/submit.py and job/inputs.py accordinglly
• In settings.py modify global_ess_settings, levels_ess, input_filename, output_filename
• In job/trsh.py modify determine_ess_status(), trsh_ess_job(), trsh_conformer_isomorphism()
• In main.py modify determine_ess_settings()
• In parser modify: parse_frequencies, parse_xyz_from_file, parse_dipole_moment, parse_polarizability, parse_normal_displacement_modes