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AiiDA plugin package "aiida-nanotech-empa"

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General information

Current state:

Short description: AiiDA plugins and workflows developed at nanotech@surfaces group from Empa.

How to install: pip install git+https://github.com/nanotech-empa/aiida-nanotech-empa

Source code: Go to the source code repository

Documentation: No documentation provided by the package author

Detailed information

Author(s): nanotech@surfaces

How to use from python: import aiida_nanotech_empa

Most recent version: 0.3.0

Compatibility:

Plugins provided by the package

Parsers 4 Workflows 13 Other (Schedulers) 1

CalcJob parsers (aiida.parsers)

  • nanotech_empa.pp
    class aiida_nanotech_empa.parsers.pp_parser:PpParser
  • nanotech_empa.cp2k_gw_parser
    class aiida_nanotech_empa.parsers.cp2k_gw_parser:Cp2kGWParser
  • nanotech_empa.gaussian.cubegen_pymol
    class aiida_nanotech_empa.parsers.cubegen_pymol_parser:CubegenPymolParser
  • nanotech_empa.gaussian.casscf
    class aiida_nanotech_empa.parsers.gaussian_casscf_parser:GaussianCasscfParser

WorkChains and work functions (aiida.workflows)

  • nanotech_empa.nanoribbon
    class aiida_nanotech_empa.workflows.qe.nanoribbon:NanoribbonWorkChain
  • nanotech_empa.gaussian.scf
    class aiida_nanotech_empa.workflows.gaussian:GaussianScfWorkChain
  • nanotech_empa.gaussian.relax
    class aiida_nanotech_empa.workflows.gaussian:GaussianRelaxWorkChain
  • nanotech_empa.gaussian.relax_scf_cubes
    class aiida_nanotech_empa.workflows.gaussian:GaussianRelaxScfCubesWorkChain
  • nanotech_empa.gaussian.delta_scf
    class aiida_nanotech_empa.workflows.gaussian:GaussianDeltaScfWorkChain
  • nanotech_empa.gaussian.natorb
    class aiida_nanotech_empa.workflows.gaussian:GaussianNatOrbWorkChain
  • nanotech_empa.gaussian.spin
    class aiida_nanotech_empa.workflows.gaussian:GaussianSpinWorkChain
  • nanotech_empa.gaussian.hf_mp2
    class aiida_nanotech_empa.workflows.gaussian:GaussianHfMp2WorkChain
  • nanotech_empa.gaussian.casscf
    class aiida_nanotech_empa.workflows.gaussian:GaussianCasscfWorkChain
  • nanotech_empa.gaussian.casscf_series
    class aiida_nanotech_empa.workflows.gaussian:GaussianCasscfSeriesWorkChain
  • nanotech_empa.cp2k.molecule_opt
    class aiida_nanotech_empa.workflows.cp2k.molecule_opt_workchain:Cp2kMoleculeOptWorkChain
  • nanotech_empa.cp2k.molecule_gw
    class aiida_nanotech_empa.workflows.cp2k.molecule_gw_workchain:Cp2kMoleculeGwWorkChain
  • nanotech_empa.cp2k.ads_gw_ic
    class aiida_nanotech_empa.workflows.cp2k.adsorbed_gw_ic_workchain:Cp2kAdsorbedGwIcWorkChain

Job scheduler support (aiida.schedulers)

  • lsf_ethz_euler
    class aiida_nanotech_empa.schedulers.lsf_ethz_euler:ETHZEulerLsfScheduler