CHANGELOG.rst
LICENSE.txt
MANIFEST.in
README.rst
requirements.txt
setup.cfg
setup.py
docs/Makefile
docs/make.bat
docs/source/api.rst
docs/source/changelog.rst
docs/source/conf.py
docs/source/configuration.rst
docs/source/index.rst
docs/source/jobs.rst
docs/source/programs.rst
docs/source/readme.rst
docs/source/utilities.rst
docs/source/generated/scine_puffin.jobs.conformers.rst
docs/source/generated/scine_puffin.jobs.gaussian_charge_model_5.rst
docs/source/generated/scine_puffin.jobs.graph.rst
docs/source/generated/scine_puffin.jobs.kinetx_kinetic_modeling.rst
docs/source/generated/scine_puffin.jobs.orca_geometry_optimization.rst
docs/source/generated/scine_puffin.jobs.rms_kinetic_modeling.rst
docs/source/generated/scine_puffin.jobs.rst
docs/source/generated/scine_puffin.jobs.scine_afir.rst
docs/source/generated/scine_puffin.jobs.scine_bond_orders.rst
docs/source/generated/scine_puffin.jobs.scine_bspline_optimization.rst
docs/source/generated/scine_puffin.jobs.scine_conceptual_dft.rst
docs/source/generated/scine_puffin.jobs.scine_dissociation_cut.rst
docs/source/generated/scine_puffin.jobs.scine_dissociation_cut_with_optimization.rst
docs/source/generated/scine_puffin.jobs.scine_geometry_optimization.rst
docs/source/generated/scine_puffin.jobs.scine_geometry_validation.rst
docs/source/generated/scine_puffin.jobs.scine_hessian.rst
docs/source/generated/scine_puffin.jobs.scine_irc_scan.rst
docs/source/generated/scine_puffin.jobs.scine_qm_region_selection.rst
docs/source/generated/scine_puffin.jobs.scine_react_complex_afir.rst
docs/source/generated/scine_puffin.jobs.scine_react_complex_nt.rst
docs/source/generated/scine_puffin.jobs.scine_react_complex_nt2.rst
docs/source/generated/scine_puffin.jobs.scine_react_ts_guess.rst
docs/source/generated/scine_puffin.jobs.scine_single_point.rst
docs/source/generated/scine_puffin.jobs.scine_ts_optimization.rst
docs/source/generated/scine_puffin.jobs.sleep.rst
docs/source/generated/scine_puffin.jobs.swoose_qmmm_forces.rst
docs/source/generated/scine_puffin.jobs.templates.job.rst
docs/source/generated/scine_puffin.jobs.templates.kinetic_modeling_jobs.rst
docs/source/generated/scine_puffin.jobs.templates.rst
docs/source/generated/scine_puffin.jobs.templates.scine_connectivity_job.rst
docs/source/generated/scine_puffin.jobs.templates.scine_hessian_job.rst
docs/source/generated/scine_puffin.jobs.templates.scine_job.rst
docs/source/generated/scine_puffin.jobs.templates.scine_job_with_observers.rst
docs/source/generated/scine_puffin.jobs.templates.scine_observers.rst
docs/source/generated/scine_puffin.jobs.templates.scine_optimization_job.rst
docs/source/generated/scine_puffin.jobs.templates.scine_propensity_job.rst
docs/source/generated/scine_puffin.jobs.templates.scine_react_job.rst
docs/source/generated/scine_puffin.jobs.templates.sub_settings_job.rst
docs/source/generated/scine_puffin.jobs.templates.turbomole_job.rst
docs/source/generated/scine_puffin.jobs.turbomole_bond_orders.rst
docs/source/generated/scine_puffin.jobs.turbomole_geometry_optimization.rst
docs/source/generated/scine_puffin.jobs.turbomole_hessian.rst
docs/source/generated/scine_puffin.jobs.turbomole_single_point.rst
docs/source/generated/scine_puffin.utilities.compound_and_flask_helpers.rst
docs/source/generated/scine_puffin.utilities.imports.rst
docs/source/generated/scine_puffin.utilities.kinetic_modeling_sensitivity_analysis.rst
docs/source/generated/scine_puffin.utilities.masm_helper.rst
docs/source/generated/scine_puffin.utilities.program_helper.rst
docs/source/generated/scine_puffin.utilities.properties.rst
docs/source/generated/scine_puffin.utilities.qm_mm_settings.rst
docs/source/generated/scine_puffin.utilities.reaction_transfer_helper.rst
docs/source/generated/scine_puffin.utilities.rms_input_file_creator.rst
docs/source/generated/scine_puffin.utilities.rms_kinetic_model.rst
docs/source/generated/scine_puffin.utilities.rst
docs/source/generated/scine_puffin.utilities.scine_helper.rst
docs/source/generated/scine_puffin.utilities.surface_helper.rst
docs/source/generated/scine_puffin.utilities.task_to_readuct_call.rst
docs/source/generated/scine_puffin.utilities.transfer_helper.rst
docs/source/generated/scine_puffin.utilities.turbomole_helper.rst
scine_puffin/__init__.py
scine_puffin/__main__.py
scine_puffin/_version.py
scine_puffin/bootstrap.py
scine_puffin/config.py
scine_puffin/daemon.py
scine_puffin/jobloop.py
scine_puffin.egg-info/PKG-INFO
scine_puffin.egg-info/SOURCES.txt
scine_puffin.egg-info/dependency_links.txt
scine_puffin.egg-info/entry_points.txt
scine_puffin.egg-info/not-zip-safe
scine_puffin.egg-info/requires.txt
scine_puffin.egg-info/top_level.txt
scine_puffin/jobs/__init__.py
scine_puffin/jobs/conformers.py
scine_puffin/jobs/gaussian_charge_model_5.py
scine_puffin/jobs/graph.py
scine_puffin/jobs/kinetx_kinetic_modeling.py
scine_puffin/jobs/orca_geometry_optimization.py
scine_puffin/jobs/rms_kinetic_modeling.py
scine_puffin/jobs/scine_afir.py
scine_puffin/jobs/scine_bond_orders.py
scine_puffin/jobs/scine_bspline_optimization.py
scine_puffin/jobs/scine_conceptual_dft.py
scine_puffin/jobs/scine_dissociation_cut.py
scine_puffin/jobs/scine_dissociation_cut_with_optimization.py
scine_puffin/jobs/scine_geometry_optimization.py
scine_puffin/jobs/scine_geometry_validation.py
scine_puffin/jobs/scine_hessian.py
scine_puffin/jobs/scine_irc_scan.py
scine_puffin/jobs/scine_qm_region_selection.py
scine_puffin/jobs/scine_react_complex_afir.py
scine_puffin/jobs/scine_react_complex_nt.py
scine_puffin/jobs/scine_react_complex_nt2.py
scine_puffin/jobs/scine_react_ts_guess.py
scine_puffin/jobs/scine_single_point.py
scine_puffin/jobs/scine_ts_optimization.py
scine_puffin/jobs/sleep.py
scine_puffin/jobs/swoose_qmmm_forces.py
scine_puffin/jobs/turbomole_bond_orders.py
scine_puffin/jobs/turbomole_geometry_optimization.py
scine_puffin/jobs/turbomole_hessian.py
scine_puffin/jobs/turbomole_single_point.py
scine_puffin/jobs/templates/__init__.py
scine_puffin/jobs/templates/job.py
scine_puffin/jobs/templates/kinetic_modeling_jobs.py
scine_puffin/jobs/templates/scine_connectivity_job.py
scine_puffin/jobs/templates/scine_hessian_job.py
scine_puffin/jobs/templates/scine_job.py
scine_puffin/jobs/templates/scine_job_with_observers.py
scine_puffin/jobs/templates/scine_observers.py
scine_puffin/jobs/templates/scine_optimization_job.py
scine_puffin/jobs/templates/scine_propensity_job.py
scine_puffin/jobs/templates/scine_react_job.py
scine_puffin/jobs/templates/sub_settings_job.py
scine_puffin/jobs/templates/turbomole_job.py
scine_puffin/programs/__init__.py
scine_puffin/programs/ams.py
scine_puffin/programs/core.py
scine_puffin/programs/cp2k.py
scine_puffin/programs/database.py
scine_puffin/programs/gaussian.py
scine_puffin/programs/kinetx.py
scine_puffin/programs/molassembler.py
scine_puffin/programs/mrcc.py
scine_puffin/programs/orca.py
scine_puffin/programs/parrot.py
scine_puffin/programs/program.py
scine_puffin/programs/readuct.py
scine_puffin/programs/rms.py
scine_puffin/programs/serenity.py
scine_puffin/programs/sparrow.py
scine_puffin/programs/swoose.py
scine_puffin/programs/turbomole.py
scine_puffin/programs/utils.py
scine_puffin/programs/xtb.py
scine_puffin/utilities/__init__.py
scine_puffin/utilities/compound_and_flask_helpers.py
scine_puffin/utilities/imports.py
scine_puffin/utilities/kinetic_modeling_sensitivity_analysis.py
scine_puffin/utilities/masm_helper.py
scine_puffin/utilities/program_helper.py
scine_puffin/utilities/properties.py
scine_puffin/utilities/qm_mm_settings.py
scine_puffin/utilities/reaction_transfer_helper.py
scine_puffin/utilities/rms_input_file_creator.py
scine_puffin/utilities/rms_kinetic_model.py
scine_puffin/utilities/scine_helper.py
scine_puffin/utilities/surface_helper.py
scine_puffin/utilities/task_to_readuct_call.py
scine_puffin/utilities/transfer_helper.py
scine_puffin/utilities/turbomole_helper.py