httk2 2.0.0

The high-throughput toolkit (httk₂) for materials science

httk2

⚠️ PRE-RELEASE

The version assigned to httk2 meta-package designates the overall version of httk₂, and thus starts at v2.0.0. However, versions v2.0.* are to be considered prereleases, and semantic versioning will not be used until v2.1.0.

The high-throughput toolkit (httk₂) is a modular Python toolkit for materials science. This repository provides the httk2 metapackage: it contains no Python code of its own; ; instead, it installs a standard set of httk₂ modules, with additional modules available through optional extras.

Installation

Install the standard modules from PyPI:

pip install httk2

This installs:

• httk-core, providing httk.core
• httk-io, providing httk.io
• httk-atomistic, providing httk.atomistic

The modules share the PEP 420 native namespace package httk; there is no separate httk2 import package.

Optional modules

Web and OPTIMADE support can be installed separately:

pip install "httk2[web]"
pip install "httk2[optimade]"

Install every module selected by this metapackage with:

pip install "httk2[all]"

For a local checkout, the same dependency sets can be installed with pip install . and pip install ".[all]".