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aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL

status stable AiiDA >=1.0.0

General information

Install pip install git+https://github.com/lsmo-epfl/aiida-lsmo
Source code https://github.com/lsmo-epfl/aiida-lsmo
Documentation No documentation provided by the package author.
Author(s) Aliaksandr Yakutovich, Daniele Ongari, Leopold Talirz
Contact aliaksandr.yakutovich@epfl.ch
Python import import aiida_lsmo
Latest version 1.0.0

Registry checks

W003: Missing classifier 'Framework :: AiiDA'
W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.
E001: Failed to install plugin aiida-lsmo<pre>Collecting git+https://github.com/lsmo-epfl/aiida-lsmo Cloning https://github.com/lsmo-epfl/aiida-lsmo to /tmp/pip-req-build-ksk9nv0y Running command git clone --filter=blob:none --quiet https://github.com/lsmo-epfl/aiida-lsmo /tmp/pip-req-build-ksk9nv0y Resolved https://github.com/lsmo-epfl/aiida-lsmo to commit 6bf08fa42e545dadf889ea8095d7fcdd8d1be15c Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' INFO: pip is looking at multiple versions of aiida-lsmo to determine which version is compatible with other requirements. This could take a while. ERROR: Cannot install aiida-lsmo==1.0.0 because these package versions have conflicting dependencies. ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts The conflict is caused by: aiida-lsmo 1.0.0 depends on aiida-core~=1.0 The user requested (constraint) aiida-core==2.5.2 To fix this you could try to: 1. loosen the range of package versions you've specified 2. remove package versions to allow pip attempt to solve the dependency conflict </pre>
Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Calculations 5 Parsers 2 Workflows 10

Entry points

CalcJobs and calculation functions aiida.calculations

  • lsmo.ff_builder

    aiida_lsmo.calcfunctions:ff_builder

  • lsmo.calc_ch4_working_cap

    aiida_lsmo.calcfunctions:calc_ch4_working_cap

  • lsmo.calc_h2_working_cap

    aiida_lsmo.calcfunctions:calc_h2_working_cap

  • lsmo.calc_o2_working_cap

    aiida_lsmo.calcfunctions:calc_o2_working_cap

  • lsmo.calc_selectivity

    aiida_lsmo.calcfunctions:calc_selectivity
CalcJob parsers aiida.parsers

  • lsmo.cp2k_bsse_parser

    aiida_lsmo.parsers:Cp2kBsseParser

  • lsmo.cp2k_advanced_parser

    aiida_lsmo.parsers:Cp2kAdvancedParser
WorkChains and work functions aiida.workflows

  • lsmo.binding_site

    aiida_lsmo.workchains:BindingSiteWorkChain

  • lsmo.cp2k_binding_energy

    aiida_lsmo.workchains.cp2k_binding_energy:Cp2kBindingEnergyWorkChain

  • lsmo.cp2k_multistage

    aiida_lsmo.workchains:Cp2kMultistageWorkChain

  • lsmo.cp2k_multistage_ddec

    aiida_lsmo.workchains:Cp2kMultistageDdecWorkChain

  • lsmo.isotherm

    aiida_lsmo.workchains:IsothermWorkChain

  • lsmo.isotherm_multi_temp

    aiida_lsmo.workchains:IsothermMultiTempWorkChain

  • lsmo.isotherm_calc_pe

    aiida_lsmo.workchains:IsothermCalcPEWorkChain

  • lsmo.zeopp_multistage_ddec

    aiida_lsmo.workchains:ZeoppMultistageDdecWorkChain

  • lsmo.sim_annealing

    aiida_lsmo.workchains.sim_annealing:SimAnnealingWorkChain

  • lsmo.nanoporous_screening_1

    aiida_lsmo.workchains:NanoporousScreening1WorkChain