LICENSE
README.md
pyproject.toml
delfin/__init__.py
delfin/__main__.py
delfin/afp_plot.py
delfin/api.py
delfin/bs_evolution.py
delfin/cleanup.py
delfin/cli.py
delfin/cli_banner.py
delfin/cli_calculations.py
delfin/cli_delfin_collect.py
delfin/cli_esd_report.py
delfin/cli_helpers.py
delfin/cli_imag.py
delfin/cli_ir_report.py
delfin/cli_recalc.py
delfin/cli_report.py
delfin/cli_report_docx.py
delfin/cluster_utils.py
delfin/config.py
delfin/config_manager.py
delfin/copy_helpers.py
delfin/deep2_auto_tree.py
delfin/deep3_auto_tree.py
delfin/deep_auto_tree.py
delfin/define.py
delfin/dynamic_pool.py
delfin/energies.py
delfin/esd_input_generator.py
delfin/esd_module.py
delfin/esd_results.py
delfin/generate_deep2_tree.py
delfin/generate_deep_tree.py
delfin/global_manager.py
delfin/global_scheduler.py
delfin/imag.py
delfin/ir_spectrum.py
delfin/job_priority.py
delfin/main.py
delfin/occupier.py
delfin/occupier_auto.py
delfin/occupier_flat_extraction.py
delfin/occupier_sequences.py
delfin/orca.py
delfin/orca_recovery.py
delfin/parallel_classic_manually.py
delfin/parallel_occupier.py
delfin/parser.py
delfin/pipeline.py
delfin/process_checker.py
delfin/safe.py
delfin/smiles_converter.py
delfin/thread_safe_helpers.py
delfin/utils.py
delfin/uv_vis_spectrum.py
delfin/verify_global_manager.py
delfin/xtb_crest.py
delfin/xyz_io.py
delfin/co2/CO2_Coordinator6.py
delfin/co2/__init__.py
delfin/common/__init__.py
delfin/common/banners.py
delfin/common/control_validator.py
delfin/common/file_io.py
delfin/common/logging.py
delfin/common/orca_blocks.py
delfin/common/paths.py
delfin/common/progress_display.py
delfin/common/xyz_patterns.py
delfin/reporting/__init__.py
delfin/reporting/delfin_collector.py
delfin/reporting/delfin_docx_report.py
delfin/reporting/delfin_reports.py
delfin/reporting/esd_report.py
delfin/reporting/esp_report.py
delfin/reporting/ir_report.py
delfin/reporting/occupier_reports.py
delfin/reporting/occupier_selection.py
delfin/reporting/uv_vis_report.py
delfin_complat.egg-info/PKG-INFO
delfin_complat.egg-info/SOURCES.txt
delfin_complat.egg-info/dependency_links.txt
delfin_complat.egg-info/entry_points.txt
delfin_complat.egg-info/requires.txt
delfin_complat.egg-info/top_level.txt