Metadata-Version: 2.1
Name: aim2dat
Version: 0.1.0
Summary: Automated Ab-Initio Materials Modeling and Data Analysis Toolkit: Python library for pre-, post-processing and data management of ab-initio high-throughput workflows for computational materials science.
Home-page: https://github.com/aim2dat/aim2dat
Author-email: Holger-Dietrich Saßnick <holger-dietrich.sassnick@uni-oldenburg.de>, Timo Reents <timo.reents@uni-oldenburg.de>, Joshua Edzards <joshua.edzards@uni-oldenburg.de>
Maintainer-email: Holger-Dietrich Saßnick <holger-dietrich.sassnick@uni-oldenburg.de>
License: LGPL-2.1
Project-URL: Repository, https://github.com/aim2dat/aim2dat.git
Project-URL: Issues, https://github.com/aim2dat/aim2dat/issues
Project-URL: Changelog, https://github.com/aim2dat/aim2dat/blob/main/CHANGELOG
Keywords: ab-initio,dft,high-throughput,automated,materials-modeling,data-analysis,science,machine learning
Classifier: Development Status :: 4 - Beta
Classifier: Framework :: AiiDA
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU Lesser General Public License v2 (LGPLv2)
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=1.17
Requires-Dist: scipy>=1.6.1
Requires-Dist: matplotlib>=3.6.0
Requires-Dist: pandas>=2.1.0
Requires-Dist: ruamel.yaml>=0.17.5
Requires-Dist: spglib>=1.16.1
Requires-Dist: ase>=3.22.0
Requires-Dist: packaging>=21.3
Requires-Dist: h5py>=3.7.0
Requires-Dist: tqdm>=4.64.1
Provides-Extra: aiida
Requires-Dist: aiida-core>=2.1.0; extra == "aiida"
Requires-Dist: seekpath>=2.0.1; extra == "aiida"
Provides-Extra: crystal-structure-generation
Requires-Dist: pyxtal>=0.3.4; extra == "crystal-structure-generation"
Provides-Extra: phonons
Requires-Dist: phonopy>=2.17.1; extra == "phonons"
Provides-Extra: database-interfaces
Requires-Dist: pymatgen>=2022.02.03; extra == "database-interfaces"
Requires-Dist: msgpack>=1.0.2; extra == "database-interfaces"
Requires-Dist: qmpy_rester>=0.2.0; extra == "database-interfaces"
Requires-Dist: requests>=2.24.0; extra == "database-interfaces"
Requires-Dist: boto3>=1.25; extra == "database-interfaces"
Provides-Extra: graphs
Requires-Dist: nx>=2.7.1; extra == "graphs"
Requires-Dist: graphviz>=0.19.1; extra == "graphs"
Provides-Extra: ml
Requires-Dist: dscribe>=2.1.0; extra == "ml"
Requires-Dist: scikit-learn>=1.3.0; extra == "ml"
Provides-Extra: plots
Requires-Dist: plotly>=5.11.0; extra == "plots"
Provides-Extra: tests
Requires-Dist: aiida-core>=2.1.0; extra == "tests"
Requires-Dist: seekpath>=2.0.1; extra == "tests"
Requires-Dist: pyshtools<4.11; extra == "tests"
Requires-Dist: pyxtal>=0.3.4; extra == "tests"
Requires-Dist: boto3>=1.25; extra == "tests"
Requires-Dist: phonopy>=2.17.1; extra == "tests"
Requires-Dist: qmpy_rester>=0.2.0; extra == "tests"
Requires-Dist: h5py>=3.7.0; extra == "tests"
Requires-Dist: msgpack>=1.0.2; extra == "tests"
Requires-Dist: scikit-learn>=1.2.1; extra == "tests"
Requires-Dist: dscribe>=2.0.1; extra == "tests"
Requires-Dist: pytest>=6.2.5; extra == "tests"
Requires-Dist: pgtest>=1.3.2; extra == "tests"
Requires-Dist: pytest-cov>=3.0.0; extra == "tests"
Provides-Extra: doc
Requires-Dist: sphinx>=4.1.2; extra == "doc"
Requires-Dist: nbsphinx>=0.9.3; extra == "doc"
Requires-Dist: sphinx-immaterial>=0.11.10; extra == "doc"
Requires-Dist: sphinx-design>=0.5.0; extra == "doc"
Requires-Dist: sphinx-autoapi>=2.1.1; extra == "doc"
Requires-Dist: sphinxcontrib-contentui>=0.2.5; extra == "doc"
Requires-Dist: sphinxcontrib-details-directive>=0.1.0; extra == "doc"
Requires-Dist: aiida-core>=2.1.0; extra == "doc"
Requires-Dist: ipykernel>=6.29.2; extra == "doc"
Requires-Dist: ipywidgets>=8.1.2; extra == "doc"
Provides-Extra: pre-commit
Requires-Dist: pre-commit~=2.21; extra == "pre-commit"

# aim2dat: Automated Ab-Initio Materials Modeling and Data Analysis Toolkit

Python library for pre-, post-processing and data management of ab-initio high-throughput workflows for computational materials science.
