aiida_raspa.workchains package

Submodules

aiida_raspa.workchains.base module

Base work chain to run a RASPA calculation

class aiida_raspa.workchains.base.RaspaBaseWorkChain(*args, **kwargs)

Bases: BaseRestartWorkChain

Workchain to run a RASPA calculation with automated error handling and restarts.

__abstractmethods__ = frozenset({})

__module__ = 'aiida_raspa.workchains.base'

_abc_cache = <_weakrefset.WeakSet object>

_abc_negative_cache = <_weakrefset.WeakSet object>

_abc_negative_cache_version = 54

_abc_registry = <_weakrefset.WeakSet object>

_process_class

alias of RaspaCalculation

check_gcmc_convergence(calc)

Checks whether a GCMC calc is converged. Checking is based on the error bar on average loading.

check_gemc_box(calc)

Checks whether each simulation box still satisfies minimum image convention.

check_gemc_convergence(calc)

Checks whether a GEMC calc is converged. Checking is based on the error bar on average loading which is average number of molecules in each simulation box.

check_widom_convergence(calculation)

Checks whether a Widom particle insertion is converged. The check is based on the error bar of the Henry coefficient.

classmethod define(spec)

Define the process specification.

handle_timeout(calculation)

Error handler that restarts calculation finished with TIMEOUT ExitCode.

report_error_handled(calculation, action)

Report an action taken for a calculation that has failed. This should be called in a registered error handler if its condition is met and an action was taken. :param calculation: the failed calculation node :param action: a string message with the action taken

setup()

Call the setup of the BaseRestartWorkChain and then create the inputs dictionary in self.ctx.inputs. This self.ctx.inputs dictionary will be used by the BaseRestartWorkChain to submit the calculations in the internal loop.

Module contents

AiiDA-RASPA workchains