Rapmat rapid materials discovery
Project description
Installation
Install pytorch<2.10.0 with CUDA support if you have an NVIDIA GPU otherwise skip this step:
pip install torch==2.9.1 torchvision --index-url https://download.pytorch.org/whl/cu126
Then install rapmat:
# Basic install
pip install rapmat
# MatterSim support
pip install rapmat[mattersim]
# NequIP support
pip install rapmat[nequip]
# uPET support
pip install rapmat[upet]
# All calculator backends at once
pip install rapmat[all-calculators]
Usage
Just run it's TUI:
rapmat
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