httk2

⚠️ EARLY BETA

This is an early beta release of httk₂. The organization of the packages and their APIs should not yet be regarded as stable, and may change between releases.

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 the standard set of httk₂ modules, each with its default feature set.

Installation

Install the standard modules from PyPI:

pip install httk2

This installs:

• httk-core, providing httk.core
• httk-atomistic, providing httk.atomistic (including file I/O: httk.atomistic.io)
• httk-store, providing httk.store
• httk-serve, providing httk.serve (web publishing and OPTIMADE serving)
• httk-analyse, providing httk.analyse
• httk-workflow, providing httk.workflow and the httk workflow command tree

Each module is installed with its default extra, which selects that module's recommended optional features (for example numpy-backed numerics and spglib symmetry recognition).

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

For a local checkout, the same dependency set can be installed with pip install ..

Individual modules can also be installed on their own (for example pip install httk-core for a minimal, dependency-free core); see each module repository for its optional extras.

Developing httk₂

This repository's Makefile doubles as a small workspace manager for working on all httk₂ modules and the aggregate documentation site at once:

make checkout   # clone missing repositories and check out release branches
make fetch      # git fetch in every managed repository
make pull       # check out and fast-forward every release branch
make push       # git push in every repository, including this one
make install    # editable-install the workspace, including development,
                # documentation, release, and optional integration extras

checkout clones the six default modules over SSH from git@github.com:httk/... when they are missing. Every repository found under modules/ is managed: one that carries the httk-module-template release infrastructure (tools/check_release.py) is a release module and is kept on develop, httk.github.io is kept on main, and any other repository is a development repository that fetch, pull, and push handle on whatever branch it has checked out. Moving a repository into modules/ is all it takes to include it; adopting the module template later promotes it to a release module. pull also keeps this metapackage checkout on main. fetch and push continue past individual failures and exit non-zero if any repository failed. install refuses to run without an activated virtual environment. It installs every declared extra from every checkout with a pyproject.toml, the aggregate documentation checkout, and this metapackage in one resolution. This supplies the Python dependencies used by release preparation and the broadest local test coverage. Tests that exercise external database servers or browser runtimes still require those services or tools to be started separately.