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

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:

Compatibility:

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