Installation

Requirements

JAX is the core of this package and its installation is necessary to use it. The CPU version of JAX is included, as dependency, in the default installation of Pantea.

For machines with an NVIDIA GPU, it is recommended to install JAX separately via Conda using the following command (only Linux users):

$ conda install jaxlib=*=*cuda* jax cuda-nvcc -c conda-forge -c nvidia

Please refer to the JAX Install Guide for full installation instructions.

Note

Installation with conda sometime takes too much time, an alternative option is of course to use mamba instead. If you don’t have mamba installed, you can do it using conda itself by running.

conda install -c conda-forge mamba

You can use now mamba to install, update, and manage packages just like conda.

For atom visualization in Jupyter Notebooks, it is also recommended to install nglview using conda as follows:

$ conda install -c conda-forge nglview

Stable release

To install Pantea, run this command in your terminal:

$ pip install pantea

This is the preferred method to install Pantea, as it will always install the most recent stable release.

If you don’t have pip installed, this Python installation guide can guide you through the process.

From sources

The sources for Pantea can be downloaded from the Github repo.

You can either clone the public repository:

$ git clone git://github.com/hghcomphys/pantea

Or download the tarball:

$ curl -OJL https://github.com/hghcomphys/pantea/tarball/main

Once you have a copy of the source, you can install it with:

$ python setup.py install