How-to: asap select

asap select sub_command is for selecting a subset from the whole data set.

asap select

Select a subset of frames using sparsification algorithms

asap select [OPTIONS]

Options

-a, --algorithm, --algo <algorithm>

Sparsification algorithm to use

Default

fps

Options

random|fps|cur

-n, --nkeep <nkeep>

The number (int) or the ratio (float) of samples to keep.

-dm, --design_matrix <design_matrix>

Location of descriptor matrix file or name of the tags in ase xyz file the type is a list ‘[dm1, dm2]’, as we can put together simutanously several design matrix.

-f, --fxyz <fxyz>

Input file that contains XYZ coordinates. See a list of possible input formats: https://wiki.fysik.dtu.dk/ase/ase/io/io.html If a wildcard * is used, all files matching the pattern is read.

-p, --prefix <prefix>

Prefix to be used for the output file.

--savetxt, --no-savetxt

Save the results to the txt file

--savexyz, --no-savexyz

Save the results to the xyz file

Note

More documentation to be added.