Metadata-Version: 2.4
Name: httk-atomistic
Version: 2.1.0
Summary: httk₂ module for atomistic structures, their representations, and file I/O (CIF/mCIF, VASP, trajectories).
Author-email: Rickard Armiento <rickard-gpg@armiento.net>
License-Expression: AGPL-3.0-or-later
Project-URL: Homepage, https://httk.org
Project-URL: Documentation, https://docs.httk.org/httk-atomistic/
Project-URL: Repository, https://github.com/httk/httk-atomistic
Project-URL: Issues, https://github.com/httk/httk-atomistic/issues
Keywords: Materials Discovery,Materials Informatics,Materials Science,Machine Learning,CIF,Crystallography
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.12
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: httk-core<3,>=2.1.0
Provides-Extra: numpy
Requires-Dist: httk-core[numpy]<3,>=2.1.0; extra == "numpy"
Provides-Extra: dev
Requires-Dist: httk-atomistic[default]; extra == "dev"
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Provides-Extra: release
Requires-Dist: build>=1.2; extra == "release"
Requires-Dist: twine>=6.0; extra == "release"
Provides-Extra: default
Requires-Dist: httk-atomistic[numpy]; extra == "default"
Requires-Dist: spglib>=2.0; extra == "default"
Dynamic: license-file

# httk-atomistic

![Status: Early beta](https://img.shields.io/badge/status-early--beta-orange)

> **⚠️ 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.

*httk-atomistic* is a [*httk₂*](https://github.com/httk/httk2) module providing crystal structure representations under the namespace `httk.atomistic`.

It also provides the atomistic file-I/O layer: reading and writing CIF/mCIF, VASP POSCAR/CONTCAR and outputs (OUTCAR, XDATCAR, OSZICAR, POTCAR, WAVECAR), and trajectory JSONL. The readers and writers register automatically on `import httk.core`, so `httk.core.load` and `httk.core.save` pick them up.
