# requirements.txt
# Lists the essential Python dependencies for the CUDA-Q Gradio VQE demo.

# Core packages with specific versions
numpy==1.24.3
scipy==1.10.1

# Gradio and visualization components
gradio==5.12.0
gradio_client

# Plotting and visualization libraries
plotly==5.18.0
bokeh==3.2.2
matplotlib==3.7.1
py3Dmol>=0.8.4  # Enhanced 3D molecular visualization

# ASE for molecular geometry handling
ase==3.22.1

# CUDA-Q libraries for quantum simulation
cudaq
cudaq_solvers

# Optional extras for quantum chemistry
pyscf==2.6.2
openfermion==1.6.1
openfermionpyscf==0.5

# (Optional) Qiskit if desired
# qiskit>=0.42.0