Atomsk
Atom/Molecule/Material Software Kit
© Pierre Hirel 2010 - Version Beta 0.9.3
Contents:
- License - Read first!
- Overview - Quick start
- Examples
- Compilation and installation
- Supported file formats
- Options
- add-atom - Insert one or more new atoms
- add-shells - Create shells for some or all atoms
- alignx - Align the first cell vector with the X axis
- bind-shells - Re-associate shells with their core
- center - Shift the system at the center of the box
- crack - Insert a crack in the system
- cut - Wipe out part of the system
- deform - Apply unidirectional stress or strain to the system
- dislocation - Insert a dislocation in the system
- disturb - Randomly move atoms out of their positions
- duplicate - Duplicate the system, construct supercells
- fix - Fix the coordinates of some atoms
- fractional - Convert to reduced coordinates
- mirror - Apply a mirror transformation
- options - Apply options read from a file
- orient - Change the crystallographic orientation of the system
- properties - Set properties of the system
- rebox - Try to guess supercell parameters
- remove-atom - Remove one or several atoms
- remove-doubles - Remove duplicate atoms
- remove-property - Remove one or all auxiliary properties
- remove-shells - Remove shells on some or all atoms
- roll - Bend or roll the system around an axis
- rotate - Rotate the system around an axis
- select - Select atoms according to a criterion
- separate - Pull apart atoms that are too close
- shear - Shear the system
- shift - Shift part of the system
- sort - Change the order in which atoms are written
- spacegroup - Apply symmetry operations of a space group
- stress - Apply stress to the system
- substitute - Replace atoms by other atoms
- swap - Swap atoms or Cartesian axes
- torsion - Apply torsion along an axis
- unit - Change the unit of coordinates
- unskew - Reduce the skew of the box
- velocity - Create a Maxwell-Boltzmann distribution of velocities
- wrap - Wrap atoms back into the box
- Modes (click for more)
- 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
- Program behaviour
- Companion tools
- Acknowledgements
- FAQ - Frequently Asked Questions
- Information for developers
- Contact
- Other useful codes