AiiDA plugin package "aiida-lsmo"
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 10CalcJobs and calculation functions (aiida.calculations)
lsmo.calc_ch4_working_cap
class aiida_lsmo.calcfunctions:calc_ch4_working_caplsmo.calc_h2_working_cap
class aiida_lsmo.calcfunctions:calc_h2_working_caplsmo.calc_o2_working_cap
class aiida_lsmo.calcfunctions:calc_o2_working_caplsmo.calc_selectivity
class aiida_lsmo.calcfunctions:calc_selectivitylsmo.ff_builder
class aiida_lsmo.calcfunctions:ff_builder
CalcJob parsers (aiida.parsers)
lsmo.cp2k_advanced_parser
class aiida_lsmo.parsers:Cp2kAdvancedParserlsmo.cp2k_bsse_parser
class aiida_lsmo.parsers:Cp2kBsseParser
WorkChains and work functions (aiida.workflows)
lsmo.binding_site
class aiida_lsmo.workchains:BindingSiteWorkChainlsmo.cp2k_binding_energy
class aiida_lsmo.workchains.cp2k_binding_energy:Cp2kBindingEnergyWorkChainlsmo.cp2k_multistage
class aiida_lsmo.workchains:Cp2kMultistageWorkChainlsmo.cp2k_multistage_ddec
class aiida_lsmo.workchains:Cp2kMultistageDdecWorkChainlsmo.isotherm
class aiida_lsmo.workchains:IsothermWorkChainlsmo.isotherm_calc_pe
class aiida_lsmo.workchains:IsothermCalcPEWorkChainlsmo.isotherm_multi_temp
class aiida_lsmo.workchains:IsothermMultiTempWorkChainlsmo.nanoporous_screening_1
class aiida_lsmo.workchains:NanoporousScreening1WorkChainlsmo.sim_annealing
class aiida_lsmo.workchains.sim_annealing:SimAnnealingWorkChainlsmo.zeopp_multistage_ddec
class aiida_lsmo.workchains:ZeoppMultistageDdecWorkChain