PyFrag
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Public Member Functions | |
def | __init__ (self, pkg_name) |
def | __call__ (self, settings, settings_2=None, settings_3=None, ircArgue=None, irc_1Argue=None, inputArgues1=None, inputArgues2=None, job_name='', kwargs) |
def | generic2specific (self, settings, mol=None) |
def | get_generic_dict (self) |
def | __str__ (self) |
Static Public Member Functions | |
def | handle_special_keywords (settings, key, value, mol) |
def | run_job (settings, mol, job_name=None, work_dir=None, kwargs) |
Public Attributes | |
pkg_name | |
Static Public Attributes | |
display | |
store | |
True | |
confirm | |
|Package| is the base class to handle the invocation to different quantum package. The only relevant attribute of this class is ``self.pkg_name`` which is a string representing the quantum package name that is going to be used to carry out the compuation. Only two arguments are required
def qmworks.packages.packages.Package_pyfrag.__call__ | ( | self, | |
settings, | |||
settings_2 = None , |
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settings_3 = None , |
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ircArgue = None , |
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irc_1Argue = None , |
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inputArgues1 = None , |
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inputArgues2 = None , |
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job_name = '' , |
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kwargs | |||
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This function performs a job with the package specified by self.pkg_name :parameter settings: user settings :type settings: |Settings| :parameter mol: Molecule to run the calculation. :type mol: plams Molecule
def qmworks.packages.packages.Package_pyfrag.generic2specific | ( | self, | |
settings, | |||
mol = None |
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Traverse all the key, value pairs of the ``settings``, translating the generic keys into package specific keys as defined in the specific dictionary. If one key is not in the specific dictionary an error is raised. These new specific settings take preference over existing specific settings. :parameter settings: Settings provided by the user. :type settings: Settings :parameter mol: Molecule to run the calculation. :type mol: plams Molecule
def qmworks.packages.packages.Package_pyfrag.get_generic_dict | ( | self | ) |
Loads the JSON file containing the translation from generic to the specific keywords of ``self.pkg_name``.
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static |
This method should be implemented by the child class.
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static |
This method should be implemented by the child class.