-
Notifications
You must be signed in to change notification settings - Fork 23
Adding ESS
Alon Grinberg Dana edited this page Dec 8, 2019
·
4 revisions
- 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