Installation

Installation#

To install skala, you can use pip:

pip install microsoft-skala

This will install the skala packages and all its dependencies, including

  • torch, e3nn, and opt_einsum_fx for running the exchange-correlation model

  • pyscf for running the self-consistent field (SCF) calculations and evaluating the density features

  • dftd3 for computing the D3 dispersion correction to the total energy

The default Pytorch installation is the GPU version, which the skala package in combination with PySCF doesn’t leverage. To install only the much smaller CPU version of Pytorch, run the following before installing the skala package:

pip install torch --index-url https://download.pytorch.org/whl/cpu

Installing from source#

If you prefer to install Skala from the source code, you can clone the repository and install it in editable mode:

git clone https://github.com/microsoft/skala
cd skala
mamba env create -n skala -f environment.yml
mamba activate skala
pip install -e .

To install the development dependencies, you can run:

pip install -e .[dev]

For development purposes, please initialize the pre-commit hooks via:

pre-commit install

To test your installation, you can run the tests:

pytest -v tests/

Model checkpoints#

The pre-trained Skala model checkpoints are hosted [on Hugging Face](https://huggingface.co/microsoft/skala) and downloaded automatically by the Python package in this repository from there for running calculations.

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