Computational materials design, with less code
Project description
relentless
Overview
relentless
is a Python package for executing molecular simulations in larger
computational workflows. The simulation protocol is specified as a reproducible,
human-readable recipe that is run natively in popular engines such as
LAMMPS and
HOOMD-blue. relentless
also has robust
features for optimization with simulations, including independent and dependent
variables with automatic differentiation, objective functions of simulations,
and optimization methods. All features are readily extensible through a clean
hierarchy of abstract objects, enabling you to quickly use your own simulation
code or optimization objective. Our initial goal was to enable optimization of
the rel
ative ent
ropy of structural coarse-graining and materials design:
with less
code.
Resources
- Documentation: Installation, examples, and commands.
- Source code: Download or contribute on GitHub.
- Issue tracker: Report issues or request features.
Installation
Install relentless
from PyPI using pip
:
pip install relentless
or from conda-forge using conda
:
conda install -c conda-forge relentless
Contributing
Contributions are welcomed and appreciated! Fork and create a pull request on
GitHub. We value the input and
experiences all users and contributors bring to relentless
.
Project details
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