Metadata-Version: 2.1
Name: agility
Version: 0.0.4
Summary: Analysis tool for simulations of grain boundaries and interfaces
Author-email: Alexander Bonkowski <alexander.bonkowski@rwth-aachen.de>
Maintainer: Alexander Bonkowski
License: MIT License
        
        Copyright (c) 2021 Alexander Bonkowski
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
        
Project-URL: Repo, https://github.com/ab5424/agility
Project-URL: Package, https://pypi.org/project/agility/
Keywords: grain boundaries,interfaces,science,analysis
Classifier: Development Status :: 1 - Planning
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
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 :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=1.25
Requires-Dist: pandas>=2
Requires-Dist: scipy>=1.12
Requires-Dist: seaborn>=0.13
Provides-Extra: strict
Requires-Dist: numpy==2.0.1; extra == "strict"
Requires-Dist: pandas==2.2.2; extra == "strict"
Requires-Dist: scipy==1.14.0; extra == "strict"
Requires-Dist: seaborn==0.13.2; extra == "strict"
Provides-Extra: tests
Requires-Dist: pytest-cov>=5; extra == "tests"
Requires-Dist: pytest-split>=0.9; extra == "tests"
Requires-Dist: pytest>=8; extra == "tests"
Provides-Extra: ovito
Requires-Dist: ovito>=3.8; extra == "ovito"
Provides-Extra: ase
Requires-Dist: ase>=3.23; extra == "ase"
Provides-Extra: pymatgen
Requires-Dist: pymatgen>=2024; extra == "pymatgen"

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# Agility

**A**tomistic **G**rain Boundary and **I**nterface Uti**lity**. This is a library for pre- and postprocessing polycrystalline and grain-boundary structures to use with atomistic codes, e.g. LAMMPS and VASP. It allows top-level processing of those structures by utilizing established methods to differentiate between bulk and interface regions. This allows to extract static as well as dynamic properties of these structures.

## Implementations

While it is intended that `agility` can be used with different "backends" such as ase, babel, pyiron, and others, the main functionality is (currently) implemented with ovito and LAMMPS.

## Installation

There are different ways to install `agility`. Choose what works best with your workflow.

### From source

To build from source, use

    pip install -r requirements.txt

    python setup.py build

    python setup.py install

### Using `pip`

    pip install agility

### Using `conda`

    conda skeleton pypi agility

    conda build agility

    conda install --use-local agility

## Contributing

Any contributions or even questions about the code are welcome - please use the [Issue Tracker](https://github.com/ab5424/agility/issues) or [Pull Requests](https://github.com/ab5424/agility/pulls).

### Development

The development takes place on the `development` branch. Python 3.9 is the minimum requirement. Some backends (like ovito) currently do not support Python 3.10.

## Documentation

The user documentation will be written in python sphinx. The source files should be
stored in the `doc` directory.

## Run tests

After installation, in the home directory, use

    pytest
