LICENSE
README.md
pyproject.toml
cadmia/__init__.py
cadmia/citation.py
cadmia/cli.py
cadmia/cli_help_es.py
cadmia/config.py
cadmia/display.py
cadmia/project.py
cadmia/usage_guide.en.txt
cadmia/usage_guide.txt
cadmia.egg-info/PKG-INFO
cadmia.egg-info/SOURCES.txt
cadmia.egg-info/dependency_links.txt
cadmia.egg-info/entry_points.txt
cadmia.egg-info/requires.txt
cadmia.egg-info/top_level.txt
cadmia/agents/__init__.py
cadmia/agents/analysis_agent.py
cadmia/agents/bde_agent.py
cadmia/agents/benchmark_agent.py
cadmia/agents/calculation_agent.py
cadmia/agents/cdft_agent.py
cadmia/agents/correlate_agent.py
cadmia/agents/density_agent.py
cadmia/agents/diagnosis_agent.py
cadmia/agents/geometry_agent.py
cadmia/agents/import_agent.py
cadmia/agents/literature_agent.py
cadmia/agents/orchestrator.py
cadmia/agents/prescreen_agent.py
cadmia/agents/rank_agent.py
cadmia/agents/report_agent.py
cadmia/agents/stability_agent.py
cadmia/agents/text_report.py
cadmia/agents/validation_agent.py
cadmia/calculators/__init__.py
cadmia/calculators/gaussian.py
cadmia/calculators/hpc_runner.py
cadmia/calculators/local_runner.py
cadmia/calculators/local_slurm_runner.py
cadmia/calculators/orca.py
cadmia/calculators/orca_2mkl_runner.py
cadmia/calculators/orca_plot_runner.py
cadmia/calculators/params.py
cadmia/calculators/presets.py
cadmia/calculators/slurm.py
cadmia/calculators/stages.py
cadmia/calculators/tidy.py
cadmia/calculators/xtb_runner.py
cadmia/cdft/__init__.py
cadmia/cdft/acid_base.py
cadmia/cdft/calculator.py
cadmia/cdft/compare.py
cadmia/cdft/multiwfn.py
cadmia/cdft/nuclear.py
cadmia/cdft/report.py
cadmia/cdft/workflow.py
cadmia/core/__init__.py
cadmia/core/adapters.py
cadmia/core/adsorption.py
cadmia/core/atom.py
cadmia/core/bond.py
cadmia/core/calculation.py
cadmia/core/cell.py
cadmia/core/charge_transfer.py
cadmia/core/descriptor.py
cadmia/core/electronic_descriptors.py
cadmia/core/electronic_state.py
cadmia/core/elements.py
cadmia/core/grid.py
cadmia/core/provenance.py
cadmia/core/sidecar.py
cadmia/core/spin.py
cadmia/core/stats.py
cadmia/core/structure.py
cadmia/core/units.py
cadmia/db/__init__.py
cadmia/db/repository.py
cadmia/db/session.py
cadmia/electronic/__init__.py
cadmia/electronic/cli.py
cadmia/electronic/density_maps.py
cadmia/electronic/dos.py
cadmia/electronic/figures.py
cadmia/electronic/ir_spectrum.py
cadmia/electronic/mep.py
cadmia/electronic/plot.py
cadmia/electronic/thermo.py
cadmia/io/__init__.py
cadmia/io/cube.py
cadmia/io/electronic.py
cadmia/io/engrad.py
cadmia/io/figures.py
cadmia/io/gaussian.py
cadmia/io/mayer.py
cadmia/io/orca.py
cadmia/io/results.py
cadmia/io/vibrational.py
cadmia/io/wfn.py
cadmia/io/xyz.py
cadmia/llm/__init__.py
cadmia/llm/_http.py
cadmia/llm/anthropic.py
cadmia/llm/config.py
cadmia/llm/diagnostician.py
cadmia/llm/gemini.py
cadmia/llm/narrator.py
cadmia/llm/openai_compat.py
cadmia/llm/provider.py
cadmia/llm/registry.py
cadmia/llm/sql.py
cadmia/structure/__init__.py
cadmia/structure/cli/__init__.py
cadmia/structure/core/__init__.py
cadmia/structure/core/atomic_data.yaml
cadmia/structure/core/config.py
cadmia/structure/reports/__init__.py
cadmia/structure/reports/generator.py
cadmia/structure/structural/__init__.py
cadmia/structure/structural/analyzer.py
cadmia/structure/structural/angles.py
cadmia/structure/structural/morphology.py
cadmia/structure/structural/polyhedra.py
cadmia/structure/structural/shape.py
cadmia/structure/structural/summary.py
cadmia/structure/structural/symmetry.py
cadmia/structure/visualization/__init__.py
cadmia/structure/visualization/figures.py
cadmia/structure/visualization/plot_generator.py
cadmia/structure/visualization/plots.py
cadmia/utils/__init__.py
cadmia/utils/chemistry.py
cadmia/utils/geometry.py