Installation

Development version

The sGDML repository is available on GitHub, which can be browsed at: https://github.com/stefanch/sGDML

To install the latest development version, clone the whole repository with

$ git clone https://github.com/stefanch/sGDML.git
$ cd sGDML

… or just update your existing local copy using

$ git pull origin master

During development, it is convenient to install the package locally and simlink the files at the current location, so that all changes to those files become immediately available to other users of the package on your system:

$ pip install -e .

Note

Using the flag --user, pip installs the package to the current users’s home directory, instead of system-wide. This option might require you to update your system’s PATH variable accordingly.

Optional dependencies

Some sgdml functionality relies on third-party libraries that are not installed by default. These optional dependencies (or package extras) are specified during installation using the square bracket syntax

$ pip install sgdml[<optional>]

… or for local installs,

$ pip install -e .[<optional>]

Multiple optional dependencies can be installed, by simply specifying a comma-separated list:

$ pip install sgdml[<optional1>,<optional2>]

GPU acceleration (via PyTorch)

To enable GPU support, you need to install the optional PyTorch dependency using the torch keyword:

$ pip install sgdml[torch]

Atomic Simulation Environment (ASE)

If you are interested in interfacing sgdml with ASE (see our applications section for examples), use the ase keyword:

$ pip install sgdml[ase]

Report bugs

Please report any bugs by opening an issue on GitHub.