All plugins

aiida-nanotech-empa

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

status beta AiiDA >=2.6,<3.0.0

General information

Install pip install git+https://github.com/nanotech-empa/aiida-nanotech-empa
Source code https://github.com/nanotech-empa/aiida-nanotech-empa
Documentation No documentation provided by the package author.
Author(s) nanotech@surfaces
Python import import aiida_nanotech_empa

Registry checks

W005: Development status in classifiers (stable) does not match development_status in metadata (beta)
W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.
W010: Entry point 'slurm_ethz_euler' does not start with prefix 'nanotech_empa.'
E001: Failed to install plugin aiida-nanotech-empa<pre>Collecting git+https://github.com/nanotech-empa/aiida-nanotech-empa Cloning https://github.com/nanotech-empa/aiida-nanotech-empa to /tmp/pip-req-build-xbnq81iu Running command git clone --filter=blob:none --quiet https://github.com/nanotech-empa/aiida-nanotech-empa /tmp/pip-req-build-xbnq81iu Resolved https://github.com/nanotech-empa/aiida-nanotech-empa to commit cd49a54b9880e0cd10d4f41994192325e0f6760f 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-nanotech-empa to determine which version is compatible with other requirements. This could take a while. ERROR: Cannot install aiida-nanotech-empa==1.0.0b12 because these package versions have conflicting dependencies. The conflict is caused by: aiida-nanotech-empa 1.0.0b12 depends on aiida-core<3.0.0 and >=2.6 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 ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts </pre>
Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Calculations 5 Parsers 5 Workflows 26 Other 1

Entry points

CalcJob parsers aiida.parsers

  • nanotech_empa.pp

    aiida_nanotech_empa.parsers:PpParser

  • nanotech_empa.cp2k_gw_parser

    aiida_nanotech_empa.parsers:Cp2kGwParser

  • nanotech_empa.cp2k_neb_parser

    aiida_nanotech_empa.parsers:Cp2kNebParser

  • nanotech_empa.gaussian.cubegen_pymol

    aiida_nanotech_empa.parsers.cubegen_pymol_parser:CubegenPymolParser

  • nanotech_empa.gaussian.casscf

    aiida_nanotech_empa.parsers:GaussianCasscfParser
CalcJobs and calculation functions aiida.calculations

  • nanotech_empa.stm

    aiida_nanotech_empa.plugins:StmCalculation

  • nanotech_empa.overlap

    aiida_nanotech_empa.plugins:OverlapCalculation

  • nanotech_empa.afm

    aiida_nanotech_empa.plugins:AfmCalculation

  • nanotech_empa.hrstm

    aiida_nanotech_empa.plugins:HrstmCalculation

  • nanotech_empa.cubehandler

    aiida_nanotech_empa.plugins:CubeHandlerCalculation
WorkChains and work functions aiida.workflows

  • nanotech_empa.nanoribbon

    aiida_nanotech_empa.workflows.qe:NanoribbonWorkChain

  • nanotech_empa.gaussian.scf

    aiida_nanotech_empa.workflows.gaussian:GaussianScfWorkChain

  • nanotech_empa.gaussian.relax

    aiida_nanotech_empa.workflows.gaussian:GaussianRelaxWorkChain

  • nanotech_empa.gaussian.delta_scf

    aiida_nanotech_empa.workflows.gaussian:GaussianDeltaScfWorkChain

  • nanotech_empa.gaussian.natorb

    aiida_nanotech_empa.workflows.gaussian:GaussianNatOrbWorkChain

  • nanotech_empa.gaussian.spin

    aiida_nanotech_empa.workflows.gaussian:GaussianSpinWorkChain

  • nanotech_empa.gaussian.hf_mp2

    aiida_nanotech_empa.workflows.gaussian:GaussianHfMp2WorkChain

  • nanotech_empa.gaussian.constr_opt_chain

    aiida_nanotech_empa.workflows.gaussian:GaussianConstrOptChainWorkChain

  • nanotech_empa.gaussian.casscf

    aiida_nanotech_empa.workflows.gaussian:GaussianCasscfWorkChain

  • nanotech_empa.gaussian.casscf_series

    aiida_nanotech_empa.workflows.gaussian:GaussianCasscfSeriesWorkChain

  • nanotech_empa.gaussian.nics

    aiida_nanotech_empa.workflows.gaussian:GaussianNicsWorkChain

  • nanotech_empa.cp2k.geo_opt

    aiida_nanotech_empa.workflows.cp2k:Cp2kGeoOptWorkChain

  • nanotech_empa.cp2k.fragment_separation

    aiida_nanotech_empa.workflows.cp2k:Cp2kFragmentSeparationWorkChain

  • nanotech_empa.cp2k.ads_gw_ic

    aiida_nanotech_empa.workflows.cp2k:Cp2kAdsorbedGwIcWorkChain

  • nanotech_empa.cp2k.molecule_gw

    aiida_nanotech_empa.workflows.cp2k:Cp2kMoleculeGwWorkChain

  • nanotech_empa.cp2k.mol_opt_gw

    aiida_nanotech_empa.workflows.cp2k:Cp2kMoleculeOptGwWorkChain

  • nanotech_empa.cp2k.pdos

    aiida_nanotech_empa.workflows.cp2k:Cp2kPdosWorkChain

  • nanotech_empa.cp2k.orbitals

    aiida_nanotech_empa.workflows.cp2k:Cp2kOrbitalsWorkChain

  • nanotech_empa.cp2k.stm

    aiida_nanotech_empa.workflows.cp2k:Cp2kStmWorkChain

  • nanotech_empa.cp2k.afm

    aiida_nanotech_empa.workflows.cp2k:Cp2kAfmWorkChain

  • nanotech_empa.cp2k.hrstm

    aiida_nanotech_empa.workflows.cp2k:Cp2kHrstmWorkChain

  • nanotech_empa.cp2k.diag

    aiida_nanotech_empa.workflows.cp2k:Cp2kDiagWorkChain

  • nanotech_empa.cp2k.replica

    aiida_nanotech_empa.workflows.cp2k:Cp2kReplicaWorkChain

  • nanotech_empa.cp2k.neb

    aiida_nanotech_empa.workflows.cp2k:Cp2kNebWorkChain

  • nanotech_empa.cp2k.phonons

    aiida_nanotech_empa.workflows.cp2k:Cp2kPhononsWorkChain

  • nanotech_empa.cp2k.reftraj

    aiida_nanotech_empa.workflows.cp2k:Cp2kRefTrajWorkChain
Job scheduler support aiida.schedulers

  • slurm_ethz_euler

    aiida_nanotech_empa.schedulers:ETHZEulerSlurmScheduler