Current state:

Short description: The AiiDA plugin for the Hubbard module of Quantum ESPRESSO

How to install: pip install git+https://github.com/sphuber/aiida-quantumespresso-hp

Source code: Go to the source code repository

Author(s): Sebastiaan P. Huber

Contact: mail@sphuber.net

How to use from python: import aiida_quantumespresso_hp

Most recent version: 0.1.0

Compatibility:

Plugins provided by the package

Calculations 1 Parsers 1 Workflows 4 Console scripts 4

CalcJobs and calculation functions (aiida.calculations)

• quantumespresso.hp
  class aiida_quantumespresso_hp.calculations.hp:HpCalculation

CalcJob parsers (aiida.parsers)

• quantumespresso.hp
  class aiida_quantumespresso_hp.parsers.hp:HpParser

WorkChains and work functions (aiida.workflows)

• quantumespresso.hp.base
  class aiida_quantumespresso_hp.workflows.hp.base:HpBaseWorkChain
• quantumespresso.hp.hubbard
  class aiida_quantumespresso_hp.workflows.hubbard:SelfConsistentHubbardWorkChain
• quantumespresso.hp.main
  class aiida_quantumespresso_hp.workflows.hp.main:HpWorkChain
• quantumespresso.hp.parallelize_atoms
  class aiida_quantumespresso_hp.workflows.hp.parallelize_atoms:HpParallelizeAtomsWorkChain

Console scripts (console_scripts)

• launch_calculation_hp
  class aiida_quantumespresso_hp.cli.calculations.hp:launch
• launch_workflow_hp_base
  class aiida_quantumespresso_hp.cli.workflows.hp.base:launch
• launch_workflow_hp_hubbard
  class aiida_quantumespresso_hp.cli.workflows.hubbard:launch
• launch_workflow_hp_main
  class aiida_quantumespresso_hp.cli.workflows.hp.main:launch