Molecular Dynamics analysis.py
Project description
Agility
Atomistic Grain Boundary and Interface Utility.
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 or Pull Requests.
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.
If you use VSCode, you might edit settings.json
as follows:
"python.linting.flake8Enabled": true,
"python.linting.flake8Args": ["--max-line-length=100", "--ignore=F841"],
"python.linting.enabled": true,
"python.linting.pylintEnabled": false,
"python.linting.mypyEnabled": true,
"python.linting.pycodestyleEnabled": false,
"python.linting.pydocstyleEnabled": true,
"python.formatting.provider": "black",
"python.formatting.blackArgs": ["--line-length=100"],
"python.sortImports.args": ["--profile", "black"],
"[python]": {
"editor.codeActionsOnSave": {
"source.organizeImports": true
},
}
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
Project details
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