API_AND_INGESTION_INFRASTRUCTURE_REPORT.md
CHECKLIST_PRE_PYPI.md
COMPLETE_DATABASE_EXPANSION_SUMMARY.md
COMPLETE_HUMAN_KNOWLEDGE_FINAL_REPORT.md
CONFIGURACION_LAPTOP_DEDICADA.md
DATABASE_ECOSYSTEM_SUMMARY.md
DISTRIBUCION_Y_DESCARGA.md
ESPACIO_ALMACENAMIENTO_REQUERIDO.md
IMPLEMENTATION_SUMMARY.md
LICENSE
MANIFEST.in
NUEVAS_FUENTES_DATOS.md
PROJECT_SUMMARY.md
PUBLICAR_EN_PYPI.md
README.md
SESSION_SUMMARY_COMPLETE_KNOWLEDGE_INFRASTRUCTURE.md
TDD_Materials-SimPro.md
TIEMPOS_ESTIMADOS_COMPLETACION.md
ULTIMATE_950_PERCENT_EXPANSION_SUMMARY.md
ingest_complete_knowledge.py
pyproject.toml
requirements.txt
setup.py
src/__init__.py
src/advanced/__init__.py
src/advanced/generative_models.py
src/advanced/inverse_design.py
src/advanced/quantum_chemistry.py
src/api/__init__.py
src/api/models.py
src/api/server.py
src/cli/__init__.py
src/cli/main.py
src/core/__init__.py
src/core/base.py
src/core/constants.py
src/core/structure.py
src/database/__init__.py
src/database/api_clients.py
src/database/client.py
src/database/file_parsers.py
src/database/materials.py
src/database/materials_project.py
src/database/models.py
src/database/molecules.py
src/database/optimized_database_engine.py
src/database/parallel_loader.py
src/database/polymers.py
src/dft/__init__.py
src/dft/calculator.py
src/dft/kohn_sham.py
src/dft/pseudopotential.py
src/dft/pseudopotentials.py
src/dft/xc_functionals.py
src/discovery/__init__.py
src/discovery/active_learning.py
src/discovery/agents.py
src/discovery/bayesian.py
src/discovery/genetic.py
src/gui/README.md
src/gui/frontend/package.json
src/jupyter/__init__.py
src/jupyter/widgets.py
src/materials_simpro.egg-info/PKG-INFO
src/materials_simpro.egg-info/SOURCES.txt
src/materials_simpro.egg-info/dependency_links.txt
src/materials_simpro.egg-info/entry_points.txt
src/materials_simpro.egg-info/requires.txt
src/materials_simpro.egg-info/top_level.txt
src/md/__init__.py
src/md/barostats.py
src/md/calculator.py
src/md/integrators.py
src/md/thermostats.py
src/ml/__init__.py
src/ml/calculator.py
src/ml/graph_networks.py
src/ml/neural_potentials.py
src/properties/__init__.py
src/properties/elastic.py
src/properties/electronic.py
src/properties/phonon.py