cuRDF
Contents:
Quickstart
Installation
A single ASE structure
An ASE trajectory
An MDAnalysis trajectory
Saving and reusing results
Methods
What the RDF measures
Radial bins
Same-species normalization
Cross-species normalization
Trajectory averaging
Cells and periodic boundaries
Numerical and performance controls
API
rdf
: structures and trajectories
Entry-point parameters
Calculation parameters
Frame selection and source behavior
Output formats
compute_rdf
: one frame of coordinates
accumulate_rdf
: a frame iterator
plot_rdf
: plot a saved or computed curve
Troubleshooting
CUDA is not available
A species selection is empty
A cell is missing or invalid
No frames or no possible pairs
Neighbour capacity or GPU memory is insufficient
The RDF differs from another package
A saved file or plot is missing
What the CI tests cover
cuRDF
Index
Index