atsim.potentials._lammpsWriteEAM

Module Contents

Functions

writeFuncFL(nrho, drho, nr, dr, eampots, pairpots, out=sys.stdout, title=’’)	Creates a DYNAMO funcfl formatted file suitable for use with lammps pair_style eam
writeSetFL(nrho, drho, nr, dr, eampots, pairpots, out=sys.stdout, comments=[‘’, ‘’, ‘’], cutoff=None)	Creates EAM potential in the DYNAMO setfl format. This format is suitable for
writeSetFLFinnisSinclair(nrho, drho, nr, dr, eampots, pairpots, out=sys.stdout, comments=[‘’, ‘’, ‘’], cutoff=None)	Creates Finnis-Sinclar EAM potential in the DYNAMO setfl format. The format should be used with the

atsim.potentials._lammpsWriteEAM.writeFuncFL(nrho, drho, nr, dr, eampots, pairpots, out=sys.stdout, title='')

Creates a DYNAMO funcfl formatted file suitable for use with lammps pair_style eam potential form. For the pair_style eam/alloy see writeSetFL().

See also

For a working example using this function see Example 1: Using writeFuncFL() to Tabulate Ag Potential for LAMMPS

Parameters:

• nrho (int) – Number of points used to describe embedding function
• drho (float) – Step size between rho values used to describe embedding function
• nr (int) – Number of points used for the pair-potential, and density functions
• dr (float) – Step size between r values in effective charge and density functions
• eampots (list) – List containing a single EAMPotential instance for species to be tabulated.
• pairpots (list) – List containing a single PairPotential instance for the X-X interaction (where X is the species represented by EAMPotential in eampots list)
• out (file object) – Python file object to which eam table file will be written
• title (str) – Title to be written as table file header

atsim.potentials._lammpsWriteEAM.writeSetFL(nrho, drho, nr, dr, eampots, pairpots, out=sys.stdout, comments=['', '', ''], cutoff=None)

Creates EAM potential in the DYNAMO setfl format. This format is suitable for use with the LAMMPS pair_style eam/alloy.

See also

For a working example using this function see Example 2a: Tabulate Al-Cu Alloy Potentials Using writeSetFL() for LAMMPS

Parameters:

• nrho (int) – Number of points used to describe embedding function
• drho (float) – Increment used when tabulating embedding function
• nr (int) – Number of points used to describe density and pair potentials
• dr (float) – Separation increment used when tabulating density function and pair potentials
• eampots (list) – Instances of lammps.writeEAMTable.EAMPotential() which encapsulate information about each species
• pairpots (list) – Instance of potentials.Potential, these describe repulsive pair potential component of EAM potential
• out (file object) – Python file object into which EAM potential data should be written
• comments (list) – List containing three strings, these form the header of the created file
• cutoff (float) – Pair potential and density cutoff, if None then value of nr * dr is used.

atsim.potentials._lammpsWriteEAM.writeSetFLFinnisSinclair(nrho, drho, nr, dr, eampots, pairpots, out=sys.stdout, comments=['', '', ''], cutoff=None)

Creates Finnis-Sinclar EAM potential in the DYNAMO setfl format. The format should be used with the LAMMPS eam/fs pair_style.

The EAMPotential instances within the eampots list are expected to provide individual density functions for each species pair in the species being tabulated. See atsim.potentials.EAMPotential.__init__() for how these are specified to the atsim.potentials.EAMPotential constructor.

See also

For a working example using this function see Example 3a: Tabulate Al-Fe Finnis-Sinclair Potentials Using writeSetFLFinnisSinclair() for LAMMPS

Parameters:

• nrho (int) – Number of points used to describe embedding function
• drho (float) – Increment used when tabulating embedding function
• nr (int) – Number of points used to describe density and pair potentials
• dr (float) – Separation increment used when tabulating density function and pair potentials
• eampots (list) – Instances of lammps.writeEAMTable.EAMPotential() which encapsulate information about each species
• pairpots (list) – Instance of potentials.Potential, these describe repulsive pair potential component of EAM potential
• out (file object) – Python file object into which EAM potential data should be written
• comments (list) – List containing three strings, these form the header of the created file
• cutoff (float) – Pair potential and density cutoff. If None then value of nr * dr is used.