qmworks.settings.Settings Class Reference

Inheritance diagram for qmworks.settings.Settings:

Collaboration diagram for qmworks.settings.Settings:

Public Member Functions
def	__getitem__ (self, name)
def	__setitem__ (self, name, value)
def	__delitem__ (self, name)
def	copy (self)
def	as_dict (self)
def	from_dict (cls, kwargs)
def	overlay (self, other)
def	update (self, other)
Public Member Functions inherited from qmworks.plams.core.settings.Settings
def	__init__ (self, args, kwargs)
def	__missing__ (self, name)
def	__setitem__ (self, name, value)
def	__getattr__ (self, name)
def	__setattr__ (self, name, value)
def	__delattr__ (self, name)
def	__str__ (self)
def	__iter__ (self)
def	__reduce__ (self)
def	copy (self)
def	soft_update (self, other)
def	update (self, other)
def	merge (self, other)
def	find_case (self, key)
def	as_dict (self)

Detailed Description

This is a subclass of the :class:`plams.Settings`.
The difference with respect to plams' Settings are:
- settings['a.b'] is equivalent to settings['a']['b'] = settings.a.b
- in update(): settings.__block_replace = True results in removal of all
existing key value pairs.

  __block_replace can be either in the updated settings or in the updating settings object.

Member Function Documentation

__delitem__()

def qmworks.settings.Settings.__delitem__	(		self,
			name
	)

Like plams Settings.__setitem__, but
"del settings['a.b']" is equivalent to "del settings['a']['b'] = 'c'"

__getitem__()

def qmworks.settings.Settings.__getitem__	(		self,
			name
	)

Like plams Settings.__getitem__, but
"settings['a.b'] == 'c'" is equivalent to "settings['a']['b'] == 'c'"

__setitem__()

def qmworks.settings.Settings.__setitem__	(		self,
			name,
			value
	)

Like plams Settings.__setitem__, but
"settings['a.b'] = 'c'" is equivalent to "settings['a']['b'] = 'c'"

overlay()

def qmworks.settings.Settings.overlay	(		self,
			other
	)

Return new instance of |Settings| that is a copy of this instance
updated with *other*.

Here is the call graph for this function:

update()

def qmworks.settings.Settings.update	(		self,
			other
	)

Like PLAMS update, but:
__block_replace = True results in removing all existing key value pairs
in the current node of the settings tree

For example:

>>> from qmworks import Settings
>>> t=Settings()
>>> t.input.xc.lda = ""
>>> u = Settings()
>>> u.input.xc.hybrid = 'b3lyp'
>>> print(t.overlay(u))
input:
      xc:
 hybrid:     b3lyp
 lda:
>>> u.input.xc.__block_replace = True
>>> print(t.overlay(u))
input:
      xc:
 __block_replace:     True
 hybrid:     b3lyp

---

The documentation for this class was generated from the following file:

• /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/settings.py