aiida-crystal17 0.11.0 documentation

Getting Started

  • Installation
  • CRYSTAL17 Executable
  • Development

Calculations

  • Basic Calculation
  • Main Calculation
  • Main Calculation Immigration
  • Properties: Density of States (DOSS)
  • Properties: Charge Density (ECH3)

Workflows

  • Main Calculation Restart
  • Properties Workflow

Additional

  • Changelog
  • AiiDA CRYSTAL17 API
    • aiida_crystal17 package
      • aiida_crystal17.calcfunctions package
      • aiida_crystal17.calculations package
      • aiida_crystal17.cmndline package
      • aiida_crystal17.common package
      • aiida_crystal17.data package
      • aiida_crystal17.immigration package
      • aiida_crystal17.parsers package
        • aiida_crystal17.parsers.raw package
      • aiida_crystal17.symmetry package
      • aiida_crystal17.tests package
      • aiida_crystal17.validation package
        • aiida_crystal17.validation.schemas package
      • aiida_crystal17.workflows package
        • aiida_crystal17.workflows.crystal_main package
        • aiida_crystal17.workflows.crystal_props package
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AiiDA CRYSTAL17 APIΒΆ

  • aiida_crystal17 package
    • Subpackages
    • Module contents
Changelog aiida_crystal17 package

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