| Name | agility JSON |
| Version |
0.0.3
JSON |
| download |
| home_page | None |
| Summary | Analysis tool for simulations of grain boundaries and interfaces |
| upload_time | 2024-04-10 13:32:53 |
| maintainer | Alexander Bonkowski |
| docs_url | None |
| author | None |
| requires_python | >=3.8 |
| 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. |
| keywords |
grain boundaries
interfaces
science
analysis
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
matplotlib
numpy
scipy
coveralls
coverage
seaborn
pandas
jupyter
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
[](https://agility1.readthedocs.io/en/latest/?badge=latest)
[](https://coveralls.io/github/ab5424/agility?branch=main)
[](https://codecov.io/gh/ab5424/agility)
[](https://results.pre-commit.ci/latest/github/ab5424/agility/main)
[](https://mybinder.org/v2/gh/ab5424/agility/HEAD)
# 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 intendend 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
```bash
% pytest
```
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