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.
- Documentation: Installation, examples, and commands.
- Source code: Download or contribute on GitHub.
- Issue tracker: Report issues or request features.
Install relentless
from PyPI using pip
:
pip install relentless
or from conda-forge using conda
or mamba
conda install -c conda-forge relentless
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
.