# Tested pip-based Spark profile; use a separate Mamba Python environment.
# Match runtime compilation to the existing CUDA 13.0-capable driver.
openmm[cuda13]==8.6.0
# Heavy-atom completion in structure.prepare_protein_system; pure Python, so the sdist builds.
pdbfixer==1.12.0
cuda-toolkit[crt,cudart,cufft,cupti,nvcc,nvrtc,nvjitlink,nvvm]==13.0.2
