# Materials-SimPro Dependencies
# Python 3.10+

# Core Scientific Computing
numpy>=1.24.0
scipy>=1.10.0
pandas>=2.0.0
matplotlib>=3.7.0
h5py>=3.8.0

# Materials Science Libraries
pymatgen>=2023.10.11
ase>=3.22.1
spglib>=2.1.0
seekpath>=2.1.0

# Machine Learning
torch>=2.1.0
jax>=0.4.20
jaxlib>=0.4.20
scikit-learn>=1.3.0
optuna>=3.4.0

# Deep Learning for Materials
matgl>=0.9.0  # Graph neural networks
dgl>=1.1.0  # Deep Graph Library

# Molecular Dynamics Integration
# lammps-python>=0.1.0  # LAMMPS Python interface (requires special installation from LAMMPS source)

# Database
psycopg2-binary>=2.9.9  # PostgreSQL
pymongo>=4.6.0  # MongoDB
redis>=5.0.0  # Redis cache
neo4j>=5.14.0  # Graph database
elasticsearch>=8.11.0  # Search engine

# API & Web
fastapi>=0.104.0
uvicorn>=0.24.0
pydantic>=2.5.0
python-multipart>=0.0.6

# Cloud & Orchestration
kubernetes>=28.1.0
boto3>=1.29.0  # AWS SDK
google-cloud-storage>=2.10.0  # GCP SDK

# Workflow Management
apache-airflow>=2.7.0
dask[complete]>=2023.11.0
ray[default]>=2.8.0

# LLM Integration for AI Agents
langchain>=0.0.335
openai>=1.3.0
anthropic>=0.7.0

# Visualization
plotly>=5.18.0
bokeh>=3.3.0
nglview>=3.0.8  # Molecular visualization

# Data Formats
cif2cell>=2.0.0
pycifrw>=4.4.5
zarr>=2.16.0
parquet>=1.3.1

# Numerical Libraries
numba>=0.58.0  # JIT compilation
cupy-cuda12x>=12.3.0  # GPU NumPy (CUDA 12.x)

# Utilities
tqdm>=4.66.0
click>=8.1.0  # CLI framework
pyyaml>=6.0.1
python-dotenv>=1.0.0
loguru>=0.7.2

# Testing
pytest>=7.4.0
pytest-cov>=4.1.0
pytest-asyncio>=0.21.0
black>=23.11.0  # Code formatter
isort>=5.12.0  # Import sorter
flake8>=6.1.0  # Linter
mypy>=1.7.0  # Type checker

# Documentation
sphinx>=7.2.0
sphinx-rtd-theme>=1.3.0
nbsphinx>=0.9.3  # Jupyter notebook docs

# Optional: GPU Acceleration
# tensorflow>=2.15.0  # If using TensorFlow
# torch-geometric>=2.4.0  # Geometric deep learning
