LICENSE
MANIFEST.in
README.md
pyproject.toml
delfin/__init__.py
delfin/__main__.py
delfin/afp_plot.py
delfin/api.py
delfin/bs_evolution.py
delfin/build_up_complex.py
delfin/calculators.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/cli_voila.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/guppy_sampling.py
delfin/hyperpol.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/qm_runtime.py
delfin/remote_archive.py
delfin/runtime_setup.py
delfin/safe.py
delfin/smart_recalc.py
delfin/smiles_converter.py
delfin/ssh_transfer_jobs.py
delfin/system_tools.py
delfin/tadf_xtb.py
delfin/thread_safe_helpers.py
delfin/user_settings.py
delfin/utils.py
delfin/uv_vis_spectrum.py
delfin/verify_global_manager.py
delfin/xtb_crest.py
delfin/xyz_io.py
delfin/ai_tools/__init__.py
delfin/ai_tools/install_ai_tools.sh
delfin/analysis_tools/SETUP_GUIDE.txt
delfin/analysis_tools/__init__.py
delfin/analysis_tools/cclib_wrapper.py
delfin/analysis_tools/censo_wrapper.py
delfin/analysis_tools/install_analysis_tools.sh
delfin/analysis_tools/morfeus_wrapper.py
delfin/analysis_tools/multiwfn_wrapper.py
delfin/analysis_tools/packmol_wrapper.py
delfin/co2/CO2_Coordinator6.py
delfin/co2/__init__.py
delfin/co2/chain_setup.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/csp_tools/__init__.py
delfin/csp_tools/env.sh
delfin/csp_tools/genarris_wrapper.py
delfin/csp_tools/install_csp_tools.sh
delfin/dashboard/__init__.py
delfin/dashboard/backend_base.py
delfin/dashboard/backend_local.py
delfin/dashboard/backend_slurm.py
delfin/dashboard/browser_workflows.py
delfin/dashboard/constants.py
delfin/dashboard/context.py
delfin/dashboard/energy_labels.py
delfin/dashboard/helpers.py
delfin/dashboard/input_processing.py
delfin/dashboard/local_runner.py
delfin/dashboard/molecule_viewer.py
delfin/dashboard/tab_archive_statistics.py
delfin/dashboard/tab_calculations_browser.py
delfin/dashboard/tab_chemdarwin.py
delfin/dashboard/tab_job_status.py
delfin/dashboard/tab_orca_builder.py
delfin/dashboard/tab_recalc.py
delfin/dashboard/tab_remote_archive.py
delfin/dashboard/tab_settings.py
delfin/dashboard/tab_submit.py
delfin/dashboard/tab_turbomole_builder.py
delfin/installers/install_delfin_bwu.sh
delfin/logo/89CCB4B4-94F8-4B26-B265-E3540B778AC0.PNG
delfin/logo/DELFIN_logo.png
delfin/mlp_tools/__init__.py
delfin/mlp_tools/calculators.py
delfin/mlp_tools/env.sh
delfin/mlp_tools/install_mlp_tools.sh
delfin/notebooks/__init__.py
delfin/notebooks/delfin_dashboard.ipynb
delfin/qm_tools/DELFIN_INTEGRATION_NOTES.txt
delfin/qm_tools/HYPERPOLARIZABILITY_SETUP.txt
delfin/qm_tools/README.txt
delfin/qm_tools/check_qm_tools.sh
delfin/qm_tools/env.sh
delfin/qm_tools/install_qm_tools.sh
delfin/qm_tools/bin/stda_v1.6.1
delfin/qm_tools/bin/xtb4stda
delfin/qm_tools/share/xtb4stda/.param_gbsa_acetone
delfin/qm_tools/share/xtb4stda/.param_gbsa_acetonitrile
delfin/qm_tools/share/xtb4stda/.param_gbsa_benzene
delfin/qm_tools/share/xtb4stda/.param_gbsa_ch2cl2
delfin/qm_tools/share/xtb4stda/.param_gbsa_chcl3
delfin/qm_tools/share/xtb4stda/.param_gbsa_cs2
delfin/qm_tools/share/xtb4stda/.param_gbsa_dmso
delfin/qm_tools/share/xtb4stda/.param_gbsa_ether
delfin/qm_tools/share/xtb4stda/.param_gbsa_h2o
delfin/qm_tools/share/xtb4stda/.param_gbsa_methanol
delfin/qm_tools/share/xtb4stda/.param_gbsa_thf
delfin/qm_tools/share/xtb4stda/.param_gbsa_toluene
delfin/qm_tools/share/xtb4stda/.param_stda1.xtb
delfin/qm_tools/share/xtb4stda/.param_stda2.xtb
delfin/qm_tools/share/xtb4stda/.xtb4stdarc
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/submit_templates/submit_delfin.sh
delfin/submit_templates/submit_turbomole.sh
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
tests/test_backend_local.py
tests/test_calculations_browser_energy_labels.py
tests/test_cli_recalc.py
tests/test_cli_voila.py
tests/test_remote_archive.py
tests/test_runtime_setup.py
tests/test_ssh_transfer.py
tests/test_user_settings.py
tests/test_xtb_goat_recalc.py