PyDMF v1.2.1 : Direct MaxFlux and FB-ENM utilities
Note
This page is intended as the API documentation for PyDMF. For installation instructions and basic usage examples, please refer to the GitHub repository.
This package provides an implementation of the Direct MaxFlux (DMF) method for variational reaction-path optimization, together with the FB-ENM family of elastic network model (ENM) calculators and several supporting utility functions.
The public API of the package is intentionally kept small and consists of:
- DirectMaxFlux
The main optimization class implementing the Direct MaxFlux method.
- HistoryDMF
A container storing the optimization history produced by
DirectMaxFlux.
- FB_ENM, CFB_ENM, FB_ENM_Bonds
The family of FB-ENM calculators compatible with ASE, used for computing energies and forces along structural pathways.
- interpolate_fbenm
A utility function for interpolating given structures from the FB-ENM calculators.
Internal implementation classes, including the abstract base class
VariationalPathOpt and various helper routines, are not part of the
public API and may change without notice.
All classes and functions listed above can be imported directly from the top-level package, e.g.,
from dmf import DirectMaxFlux, FB_ENM, interpolate_fbenm
See each API page for detailed documentation.
GPU Acceleration
GPU acceleration has been supported since v1.2.0. The design of the GPU-accelerated classes and methods is mostly consistent with the standard implementation. For details, see the README_TORCH.md file.