Installation

asap supports python 3

Direct installation

python3 setup.py install --user

Note

This command should automatically install any depedencies.

Install in a conda environment

conda create -n myenv python=3.6
conda activate myenv
python3 setup.py install

List of requirements

  • numpy scipy scikit-learn json ase dscribe umap-learn PyYAML click

Add-Ons:

  • (for finding symmetries of crystals) spglib

  • (for annotation without overlaps) adjustText

  • The FCHL19 representation requires code from the development brach of the QML package. Instructions on how to install the QML package can be found on https://www.qmlcode.org/installation.html.