Current state:

Short description: AiiDA plugin for LAMMPS

How to install: pip install git+https://github.com/aiidaplugins/aiida-lammps

Source code: Go to the source code repository

Author(s): Abel Carreras, Chris Sewell

Contact: chrisj_sewell@hotmail.com

How to use from python: import aiida_lammps

Most recent version: 0.8.0

Compatibility:

Plugins provided by the package

Calculations 6 Parsers 5 Data 2 Other (Lammps potentials) 4

CalcJobs and calculation functions (aiida.calculations)

• dynaphopy
  class aiida_lammps.calculations.dynaphopy: DynaphopyCalculation
• lammps.combinate
  class aiida_lammps.calculations.lammps.combinate:CombinateCalculation
• lammps.force
  class aiida_lammps.calculations.lammps.force:ForceCalculation
• lammps.md
  class aiida_lammps.calculations.lammps.md:MdCalculation
• lammps.md.multi
  class aiida_lammps.calculations.lammps.md_multi:MdMultiCalculation
• lammps.optimize
  class aiida_lammps.calculations.lammps.optimize:OptimizeCalculation

Data node types (aiida.data)

• lammps.potential
  class aiida_lammps.data.potential:EmpiricalPotential
• lammps.trajectory
  class aiida_lammps.data.trajectory:LammpsTrajectory

CalcJob parsers (aiida.parsers)

• dynaphopy
  class aiida_lammps.parsers.dynaphopy: DynaphopyParser
• lammps.force
  class aiida_lammps.parsers.lammps.force:ForceParser
• lammps.md
  class aiida_lammps.parsers.lammps.md:MdParser
• lammps.md.multi
  class aiida_lammps.parsers.lammps.md_multi:MdMultiParser
• lammps.optimize
  class aiida_lammps.parsers.lammps.optimize:OptimizeParser

lammps.potentials

• eam
  class aiida_lammps.data.pot_plugins.eam:EAM
• lennard_jones
  class aiida_lammps.data.pot_plugins.lennard_jones:LennardJones
• reaxff
  class aiida_lammps.data.pot_plugins.reaxff:Reaxff
• tersoff
  class aiida_lammps.data.pot_plugins.tersoff:Tersoff