Workflows

In this section we document the AiiDA WorkChains distributed in aiida-siesta. They are tools that automatize some simple tasks that are commonly faced during the the research process. The WorkChains are constructed using exclusively the calculations plugin described in the section “Calculations”.

• Base workflow
  • Description
  • Supported Siesta versions
  • Inputs
  • Relaxation and bands
  • Submitting the WorkChain
  • Outputs
  • Error handling
  • Protocol system
• Bandgap workflow
  • Description
  • Supported Siesta versions
  • Inputs
  • Outputs
  • Protocol system
• Equation Of State workflow
  • Description
  • Supported Siesta versions
  • Inputs
  • Outputs
  • Protocol system
• STM workflow
  • Description
  • Supported Siesta versions
  • Inputs
  • Outputs
  • Protocol system
• Iterator workflow
  • Description
  • Supported Siesta versions
  • Inputs
  • Outputs
  • Protocol system
• Converger workflow
  • Description
  • Supported Siesta versions
  • Inputs
  • Outputs
  • Protocol system
• Sequential Converger workflow
  • Description
  • Supported Siesta versions
  • Inputs
  • Outputs
  • Protocol system
• Basis optimization
  • Description
  • Supported Siesta versions
  • SimplexBasisOptimization
    • Inputs
    • Outputs
  • TwoStepsBasisOpt
    • Inputs
    • Outputs
  • BasisOptimizationWorkChain
    • Inputs
    • Outputs
  • Protocol system
• Epsilon workflow
  • Description
  • Supported Siesta versions
  • Inputs
  • Outputs
  • Protocol system
• NEB Base workflow
  • Description
  • Supported Siesta versions
  • Inputs
  • Outputs
  • Protocol system