Modes

Modes specify what Atomsk will do with the files, e.g. convert a file to other format(s), merge several files, compute some properties... Only one mode can be used at a time.

If the program is invoked without any command-line argument (i.e. just type "atomsk") then the program will enter the interactive mode.

If command-line arguments are given but no mode is specified then the program will run in normal mode.

Other modes must be called explicitely with their name, always prefixed with two dashes, in the form --<mode>. Please refer to the documentation for each mode below.

All-in-one - Convert several files to one file containing all snapshots
Average - Average atom positions over several configurations
Create - Create a system from scratch
ddplot - Create a file for visualization with the ddplot program
List - Convert all files in a list
Help - Displays help
Interactive - Manipulate systems interactively or with scripts
Interpolate - Interpolates atom positions between two configurations
Merge - Merge two or more systems into one
Normal - Convert a file to one or many formats
One-in-all - Convert one file containing several snapshots to several files
Polycrystal - Create a polycrystal using Voronoi method
Unwrap - Unwrap atom coordinates

The modes below perform some particular calculation on one or several systems.

Central symmetry - Compute the central symmetry parameter for each atom
Density - Compute the density of a property
Difference - Compute the difference in atomic positions between two files
Electric dipole moments - Compute individual electric dipole moments
Electronic polarization - Compute polarization of ions in core-shell model
Nye tensor - Compute Nye tensor
RDF - Compute the radial distribution function

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