httk₂¶

httk₂ helps you load structures, run calculations, collect and serve their results, and analyse materials. Start with Structures and file formats, then follow Compute campaigns, small and large, Storing, querying, and serving data, and Analysis as your task grows.

Install the complete standard toolkit with pip install httk2, or install just the modules you need. The versioned module directory explains which module supplies each capability and links to its snapshot-specific guide. Python 3.12 or newer is required.

More about the architectural design decisions of httk₂.

This site is the top-level documentation for httk₂. It carries an aggregate API reference covering the published modules (pinned to the submodule revisions this site is built against), and each module additionally publishes its own subsite under docs.httk.org; the module directory links to each one.

Quick links

Working with httk₂: Structures and file formats, Storing, querying, and serving data, Compute campaigns, small and large, and Analysis — the ecosystem-level path from input files to results and analysis.
Module directory: Module directory — every httk₂ module and where its docs live.
API reference: Reference — the aggregate reference for the published modules on this site.
Tutorial: The httk₂ tutorial — the original short example sequence translated to current APIs, including the remaining gaps.
Walkthrough: A walkthrough of httk₂ — the calculation lifecycle end to end, with notes for users coming from httk v1.
HPC: High-throughput on HPC systems — run high-throughput jobs through SLURM with httk₂.
Example notebooks: httk₂ notebook examples — runnable tours of the core and cross-module APIs.

The topic pages are short and practical; they link onward to the module documentation for the complete guides and API details.

Install¶

Preferably work in a Python virtual environment.

The quickest route is the httk2 metapackage, which installs the complete standard module set (httk-core, httk-atomistic, httk-store, httk-serve, httk-analyse, httk-workflow), each with its recommended default feature extras:

pip install httk2

The metapackage repository also serves the development workflow: its dev-main branch installs the latest main state of every module directly from GitHub, and its Makefile can check out all module repositories, run fetch/pull/push across them, and editable-install them into your virtual environment in one step. See the httk2 README for the details.

Alternatively, install modules individually. Install httk-core first — it brings in the httk namespace and the shared primitives:

git clone https://github.com/httk/httk-core
cd httk-core
python -m pip install -e .

Then add whichever further modules you need, each the same way. For example, to add crystal-structure support from httk-atomistic:

git clone https://github.com/httk/httk-atomistic
cd httk-atomistic
python -m pip install -e .

Each module is its own repository and can be installed independently; the shared httk.* namespace lets them compose at import time.

Module layout¶

The public namespace is split across independently installable distributions: httk-core (httk.core), httk-store (httk.store), httk-atomistic (httk.atomistic, which now also provides the file-format I/O layer), httk-serve (httk.serve), httk-analyse (httk.analyse), and httk-workflow (httk.workflow).