atsim.potentials.eam_tabulation

Module Contents

Classes

SetFL_EAMTabulation(potentials, eam_potentials, cutoff, nr, cutoff_rho, nrho)	Class for tabulating setfl formatted embedded atom potentials suitable
SetFL_FS_EAMTabulation(potentials, eam_potentials, cutoff, nr, cutoff_rho, nrho)	Class for tabulating setfl Finnis-Sinclair formatted embedded atom potentials suitable
TABEAM_EAMTabulation(potentials, eam_potentials, cutoff, nr, cutoff_rho, nrho)	Class for tabulating TABEAM formatted embedded atom potentials for the DL_POLY code.
TABEAM_FinnisSinclair_EAMTabulation(potentials, eam_potentials, cutoff, nr, cutoff_rho, nrho)	Class for tabulating EEAM TABEAM formatted Finnis-Sinclair style embedded atom potentials for the DL_POLY code.
Excel_EAMTabulation(potentials, eam_potentials, cutoff, nr, cutoff_rho, nrho)	Class for dumping EAM model into a spreadsheet
Excel_FinnisSinclair_EAMTabulation(potentials, eam_potentials, cutoff, nr, cutoff_rho, nrho)	Class for dumping EAM model into a spreadsheet
ADP_EAMTabulation(potentials, eam_potentials, dipole_potentials, quadrupole_potentials, cutoff, nr, cutoff_rho, nrho)	Class for tabulating setfl formatted embedded atom potentials with the ADP, angular dependent extension,

class atsim.potentials.eam_tabulation.SetFL_EAMTabulation(potentials, eam_potentials, cutoff, nr, cutoff_rho, nrho)

Bases: atsim.potentials.eam_tabulation._EAMTabulationAbstractbase

Class for tabulating setfl formatted embedded atom potentials suitable for use with LAMMPS’ pair_style eam/alloy

write(self, fp)

Write the tabulation to the file object fp.

Parameters:fp – File object into which data should be written.

class atsim.potentials.eam_tabulation.SetFL_FS_EAMTabulation(potentials, eam_potentials, cutoff, nr, cutoff_rho, nrho)

Bases: atsim.potentials.eam_tabulation._EAMTabulationAbstractbase

Class for tabulating setfl Finnis-Sinclair formatted embedded atom potentials suitable for use with LAMMPS’ pair_style eam/fs

write(self, fp)

Write the tabulation to the file object fp.

Parameters:fp – File object into which data should be written.

class atsim.potentials.eam_tabulation.TABEAM_EAMTabulation(potentials, eam_potentials, cutoff, nr, cutoff_rho, nrho)

Bases: atsim.potentials.eam_tabulation._EAMTabulationAbstractbase

Class for tabulating TABEAM formatted embedded atom potentials for the DL_POLY code.

write(self, fp)

Write the tabulation to the file object fp.

Parameters:fp – File object into which data should be written.

class atsim.potentials.eam_tabulation.TABEAM_FinnisSinclair_EAMTabulation(potentials, eam_potentials, cutoff, nr, cutoff_rho, nrho)

Bases: atsim.potentials.eam_tabulation._EAMTabulationAbstractbase

Class for tabulating EEAM TABEAM formatted Finnis-Sinclair style embedded atom potentials for the DL_POLY code.

write(self, fp)

Write the tabulation to the file object fp.

Parameters:fp – File object into which data should be written.

class atsim.potentials.eam_tabulation.Excel_EAMTabulation(potentials, eam_potentials, cutoff, nr, cutoff_rho, nrho)

Bases: atsim.potentials.eam_tabulation._EAMTabulationAbstractbase

Class for dumping EAM model into a spreadsheet

workbook

write(self, fp)

Write the tabulation to the file object fp.

Parameters:fp – File object into which data should be written.

classmethod open_fp(cls, filename)

Creates a file object with a given path suitable for writing potential data to.

Parameters:filename – Filename of output file object. Returns:File object suitable for passing to write() method

class atsim.potentials.eam_tabulation.Excel_FinnisSinclair_EAMTabulation(potentials, eam_potentials, cutoff, nr, cutoff_rho, nrho)

Bases: atsim.potentials.eam_tabulation.Excel_EAMTabulation

Class for dumping EAM model into a spreadsheet

class atsim.potentials.eam_tabulation.ADP_EAMTabulation(potentials, eam_potentials, dipole_potentials, quadrupole_potentials, cutoff, nr, cutoff_rho, nrho)

Bases: atsim.potentials.eam_tabulation.SetFL_EAMTabulation

Class for tabulating setfl formatted embedded atom potentials with the ADP, angular dependent extension, suitable for use with LAMMPS’ pair_style adp

write(self, fp)

Write the tabulation to the file object fp.

Parameters:fp – File object into which data should be written.