Modules§
- atoms
- distance
- fourpointcorrelation
- intermediatescattering
- io
- meansquareddisplacement
- neighbours
- q
- tbc
- util
- vacf
- viscosity
Functions§
- convert_
3d_ array_ to_ matrices - Convert a 3D array to a list of 3x3 matrices.
- convert_
array_ to_ matrix - Convert a 2D array to a 3x3 matrix.
- convert_
atoms - Convert a Python list of atoms to a list of Atoms.
- convert_
multiple_ atoms - convert_
multiple_ positions - convert_
multiple_ stress_ arrays - convert_
multiple_ stresses - convert_
multiple_ velocities - convert_
positions - Convert a Python list of atoms to a 2D array containing atomic positions..
- convert_
stress - Extract the stress tensor (3x3 matrix) from an ASE Atoms object.
- convert_
velocities - Convert a Python list of atoms to a 2D array containing atomic velocities.