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start [2017/10/14 08:57] – daniel | start [2019/03/06 18:49] (current) – daniel | ||
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~~NOTOC~~ | ~~NOTOC~~ | ||
====== Welcome to the potfit wiki ====== | ====== Welcome to the potfit wiki ====== | ||
+ | ----- | ||
//potfit// is a free implementation of the force-matching algorithm to generate effective | //potfit// is a free implementation of the force-matching algorithm to generate effective | ||
potentials from ab-initio reference data. | potentials from ab-initio reference data. | ||
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* Fit empirical potentials for molecular dynamics with the force-matching algorithm | * Fit empirical potentials for molecular dynamics with the force-matching algorithm | ||
- | * Tabulated or analytic potentials | + | * Support for tabulated, |
* These interactions are currently supported: | * These interactions are currently supported: | ||
* pair potentials | * pair potentials | ||
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* Stillinger-Weber | * Stillinger-Weber | ||
* Tersoff and modified Tersoff | * Tersoff and modified Tersoff | ||
- | * [[https:// | + | * [[https:// |
* Directly export the potentials to [[http:// | * Directly export the potentials to [[http:// | ||
+ | ===== Requirements ===== | ||
- | ===== Download ===== | + | //potfit// is provided |
- | + | * a Python runtime for the //potfit// build system | |
- | //potfit// is available | + | * a C99 compliant compiler (tested with GCC, Clang, and ICC) |
- | + | * one of the following LAPACK implementations: | |
- | The latest version can be downloaded [[download|here]]. | + | * Intel MKL |
- | + | * Accelerate Framework on Mac OS | |
- | + | * an MPI implementation for parallel execution (tested with OpenMPI) | |
- | ===== Support ===== | + | |
- | If you need help, please contact the //potfit// [[mailinglist|mailing list]] or create an issue on on GitHub [[https:// |
start.1507964246.txt.gz · Last modified: 2017/10/14 08:57 by daniel