Rapmat rapid materials discovery

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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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0.1.39

0.1.38

0.1.37

0.1.36

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0.1.3

0.1.2

0.1.1

This version

0.1.1b0 pre-release

0.1.1a0 pre-release

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