Installation

Prequisites

• Python>=3.12

• uv (optional but recommended)

CPU

Using uv

uv pip install "chempleter[cpu]"

Using pip

python -m pip install "chempleter[cpu]"

Install for development

• Clone the repo:

  git clone https://github.com/davistdaniel/chempleter.git
  

• Inside the project directory:

  uv sync --dev --extra cpu --extra validation
  

GPU and CUDA 12.8

Using uv

uv pip install "chempleter[gpu128]"

Using pip

python -m pip install "chempleter[gpu128]"

Install for development

• Clone the repo:

  git clone https://github.com/davistdaniel/chempleter.git
  

• Inside the project directory:

  uv sync --dev --extra gpu128 --extra validation
  

Note

Alternatively, you can try using Chempleter with a PyTorch version compatible with your CUDA version by following the Pytorch documentation.

Note

To use the validation module of chempleter, you must install matplotlib and tqdm. In this case, you must install chempleter with:

uv pip install "chempleter[cpu,validation]"

or for GPU, CUDA 12.8:

uv pip install "chempleter[gpu128,validation]"

Starting Chempleter’s GUI

Installed using uv

uv run chempleter-gui

Installed using pip

python -m chempleter.gui

Importing chempleter as a library

import chempleter

Using chempleter

See using chempleter.