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AiiDA plugin package "aiida-lammps"

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General information

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

Documentation: No documentation provided by the package author

Detailed information

Author(s): Abel Carreras, Chris Sewell

Contact: abelcarreras83@gmail.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)

  • 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
  • dynaphopy
    class aiida_lammps.calculations.dynaphopy: DynaphopyCalculation

CalcJob parsers (aiida.parsers)

  • 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
  • dynaphopy
    class aiida_lammps.parsers.dynaphopy: DynaphopyParser

Data node types (aiida.data)

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

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