Installation

Installing with pip

Make sure you have a Python interpreter, preferably version 3.10 or higher:

$ python --version
Python 3.11.4

To use xdatbus, install it from the PyPI repository using pip, which will also ensure that all requirements are obtained in the meantime:

$ pip install xdatbus

To get the latest version of xdatbus, if you have it already installed, please run the command with the --upgrade option:

$ pip install --upgrade xdatbus

If you’d like to use the latest unreleased version on the main branch, you can install it directly from GitHub:

$ pip install -U git+https://github.com/jcwang587/xdatbus

Installing with conda

Note

Conda installation will be made available with an option to install xdatbus bundled with plumed2 in the coming version.

Download and install the version of conda for your operating system from Miniconda. It is generally recommended you create a separate environment for xdatbus. For example:

$ conda create --name my_xdatbus
$ conda activate my_xdatbus

You can install xdatbus via conda as well via the xdatbus channel on Anaconda cloud:

$ conda install --channel xdatbus xdatbus

Optional installation

Note

Currently, the package supports POSCAR files, the development of the NEB pathway is underway, and there is a future plan for AIMD trajectory simulations.

For users who want to use xdatbus for 3D visualization, please install the opt_bpy extra:

$ pip install xdatbus[vis]