aiida_champ package¶
Subpackages¶
Submodules¶
aiida_champ.calculations module¶
Calculations provided by aiida_champ.
Register calculations via the “aiida.calculations” entry point in setup.json.
- class aiida_champ.calculations.CHAMPCalculation(*args: Any, **kwargs: Any)[source]¶
Bases:
aiida.engine.processes.calcjobs.calcjob.CalcJob
AiiDA calculation plugin wrapping the CHAMP’s vmc executable.
aiida-champ can be used to manage the workflow of a vmc/dmc calculation of the CHAMP code.
Author :: Ravindra Shinde Email :: r.l.shinde@utwente.nl
- __abstractmethods__ = frozenset({})¶
- __module__ = 'aiida_champ.calculations'¶
- _abc_impl = <_abc_data object>¶
aiida_champ.cli module¶
aiida_champ.helpers module¶
Helper functions for automatically setting up computer & code. Helper functions for setting up
An AiiDA localhost computer
A “vmc” code on localhost
- aiida_champ.helpers.get_code(entry_point, computer)[source]¶
Get local code. Sets up code for given entry point on given computer.
- Parameters
entry_point – Entry point of calculation plugin
computer – (local) AiiDA computer
- Returns
The code node
- Return type
- aiida_champ.helpers.get_computer(name='localhost-test', workdir=None)[source]¶
Get AiiDA computer. Loads computer ‘name’ from the database, if exists. Sets up local computer ‘name’, if it isn’t found in the DB.
- Parameters
name – Name of computer to load or set up.
workdir – path to work directory Used only when creating a new computer.
- Returns
The computer node
- Return type
aiida_champ.parsers module¶
Parsers provided by aiida_champ.
Register parsers via the “aiida.parsers” entry point in setup.json.
- class aiida_champ.parsers.CHAMPParser(node)[source]¶
Bases:
aiida.parsers.parser.Parser
Parser class for parsing output of calculation.
- __abstractmethods__ = frozenset({})¶
- __init__(node)[source]¶
Initialize Parser instance
Checks that the ProcessNode being passed was produced by a CHAMPCalculation.
- Parameters
node (type) – ProcessNode of calculation
node –
aiida.orm.ProcessNode
- __module__ = 'aiida_champ.parsers'¶
- _abc_impl = <_abc_data object>¶
Module contents¶
aiida_champ
AiiDA CHAMP plugin that wraps the vmc executable of CHAMP code for computing the total energy of a molecular system.
Author:: Ravindra Shinde Email :: r.l.shinde@utwente.nl