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AiiDA plugin package "aiida-crystal-dft"

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General information

Current state:

Short description: Yet another AiiDA plugin for CRYSTAL code, mainly intended for use with the cloud infrastructures (currently, MPDS)

How to install: pip install git+https://github.com/tilde-lab/aiida-crystal-dft

Source code: Go to the source code repository

Documentation: Go to plugin documentation

Detailed information

Author(s): Andrey Sobolev, based on aiida-crystal17 plugin by Chris Sewell

Contact: as@tilde.pro

How to use from python: import aiida_crystal_dft

Most recent version:


Plugins provided by the package

Calculations 3 Parsers 2 Data 2 Workflows 1 Other (Data commands) 1

CalcJobs and calculation functions (aiida.calculations)

  • crystal_dft.parallel
    class aiida_crystal_dft.calculations.parallel:CrystalParallelCalculation
  • crystal_dft.properties
    class aiida_crystal_dft.calculations.properties:PropertiesCalculation
  • crystal_dft.serial
    class aiida_crystal_dft.calculations.serial:CrystalSerialCalculation

verdi data commands (aiida.cmdline.data)

  • crystal_dft
    class aiida_crystal_dft.cli.basis:basis_set

Data node types (aiida.data)

  • crystal_dft.basis
    class aiida_crystal_dft.data.basis:CrystalBasisData
  • crystal_dft.basis_family
    class aiida_crystal_dft.data.basis_family:CrystalBasisFamilyData

CalcJob parsers (aiida.parsers)

  • crystal_dft
    class aiida_crystal_dft.parsers.cry_pycrystal:CrystalParser
  • crystal_dft.properties
    class aiida_crystal_dft.parsers.properties:PropertiesParser

WorkChains and work functions (aiida.workflows)

  • crystal_dft.base
    class aiida_crystal_dft.workflows.base:BaseCrystalWorkChain