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 at once:

make checkout   # clone any missing module repositories into modules/
make fetch      # git fetch in every module repository
make pull       # git pull --ff-only in every module repository
make push       # git push in every module repository
make install    # editable-install every module (with its default extra)
                # into the currently activated virtual environment

checkout clones over SSH from [email protected]:httk/... and skips repositories already present, so it is safe to re-run. fetch, pull, and push operate on whatever branch each repository currently has checked out, continue past individual failures, and exit non-zero if any repository failed. install refuses to run without an activated virtual environment, and installs the modules in dependency order so each editable install finds its httk dependencies already in place.