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AiiDA plugin package "aiida-lsmo"

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General information

Current state:

Short description: AiiDA workflows for the LSMO laboratory at EPFL

How to install: pip install git+https://github.com/lsmo-epfl/aiida-lsmo

Source code: Go to the source code repository

Documentation: No documentation provided by the package author

Detailed information

Author(s): Aliaksandr Yakutovich, Daniele Ongari, Leopold Talirz

Contact: aliaksandr.yakutovich@epfl.ch

How to use from python: import aiida_lsmo

Most recent version: 1.0.0

Compatibility:

Plugins provided by the package

Calculations 5 Parsers 2 Workflows 10

CalcJobs and calculation functions (aiida.calculations)

  • lsmo.ff_builder
    class aiida_lsmo.calcfunctions:ff_builder
  • lsmo.calc_ch4_working_cap
    class aiida_lsmo.calcfunctions:calc_ch4_working_cap
  • lsmo.calc_h2_working_cap
    class aiida_lsmo.calcfunctions:calc_h2_working_cap
  • lsmo.calc_o2_working_cap
    class aiida_lsmo.calcfunctions:calc_o2_working_cap
  • lsmo.calc_selectivity
    class aiida_lsmo.calcfunctions:calc_selectivity

CalcJob parsers (aiida.parsers)

  • lsmo.cp2k_bsse_parser
    class aiida_lsmo.parsers:Cp2kBsseParser
  • lsmo.cp2k_advanced_parser
    class aiida_lsmo.parsers:Cp2kAdvancedParser

WorkChains and work functions (aiida.workflows)

  • lsmo.binding_site
    class aiida_lsmo.workchains:BindingSiteWorkChain
  • lsmo.cp2k_binding_energy
    class aiida_lsmo.workchains.cp2k_binding_energy:Cp2kBindingEnergyWorkChain
  • lsmo.cp2k_multistage
    class aiida_lsmo.workchains:Cp2kMultistageWorkChain
  • lsmo.cp2k_multistage_ddec
    class aiida_lsmo.workchains:Cp2kMultistageDdecWorkChain
  • lsmo.isotherm
    class aiida_lsmo.workchains:IsothermWorkChain
  • lsmo.isotherm_multi_temp
    class aiida_lsmo.workchains:IsothermMultiTempWorkChain
  • lsmo.isotherm_calc_pe
    class aiida_lsmo.workchains:IsothermCalcPEWorkChain
  • lsmo.zeopp_multistage_ddec
    class aiida_lsmo.workchains:ZeoppMultistageDdecWorkChain
  • lsmo.sim_annealing
    class aiida_lsmo.workchains.sim_annealing:SimAnnealingWorkChain
  • lsmo.nanoporous_screening_1
    class aiida_lsmo.workchains:NanoporousScreening1WorkChain