Metadata-Version: 2.4
Name: aiida-crystal-dft
Version: 0.9.4
Summary: Yet another AiiDA plugin for CRYSTAL code, mainly intended for use with the MPDS online ecosystem
Keywords: aiida,plugin
Author: Andrey Sobolev
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Classifier: Development Status :: 4 - Beta
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Information Analysis
License-File: LICENSE
Requires-Dist: numpy >= 1.17.5
Requires-Dist: scipy >= 1.2.1
Requires-Dist: aiida-core == 2.6.4
Requires-Dist: pycrystal >= 1.1.0
Requires-Dist: mpds_client >= 0.24
Requires-Dist: pyparsing > 2.3.1
Requires-Dist: ase >= 3.19
Requires-Dist: spglib
Requires-Dist: jinja2 >= 2.10
Requires-Dist: jsonschema >= 3.0.1
Requires-Dist: click >= 7.1.1
Requires-Dist: packaging
Requires-Dist: sphinx ; extra == "docs"
Requires-Dist: pre-commit==1.10.5 ; extra == "pre-commit"
Requires-Dist: yapf==0.22.0 ; extra == "pre-commit"
Requires-Dist: prospector==1.1.2 ; extra == "pre-commit"
Requires-Dist: pylint==1.8.4 ; extra == "pre-commit"
Requires-Dist: mock==2.0.0 ; extra == "testing"
Requires-Dist: pgtest>=1.1.0 ; extra == "testing"
Requires-Dist: sqlalchemy-diff==0.1.3 ; extra == "testing"
Requires-Dist: pytest>=6.2.0 ; extra == "testing"
Requires-Dist: wheel>=0.31 ; extra == "testing"
Requires-Dist: aiida-testing-dev ; extra == "testing"
Requires-Dist: coverage ; extra == "testing"
Requires-Dist: flake8 ; extra == "testing"
Requires-Dist: pytest ; extra == "testing"
Requires-Dist: pytest-cov ; extra == "testing"
Requires-Dist: pytest-timeout ; extra == "testing"
Requires-Dist: reentry ; extra == "testing"
Project-URL: Source, https://github.com/tilde-lab/aiida-crystal-dft
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing

# aiida-crystal-dft

[![DOI](https://zenodo.org/badge/168682477.svg)](https://doi.org/10.5281/zenodo.7693237)

This is the AiiDA plugin for running the [CRYSTAL](https://www.crystal.unito.it) code,
spin-off from the `aiida-crystal17` plugin by Chris Sewell.
The plugin can be used as any other AiiDA plugin.


## License

MIT &copy; Andrey Sobolev and Evgeny Blokhin, Tilde Materials Informatics

