schrodinger.application.jaguar.reactiq_validation module

Reactiq keywords input validation and specialized Exceptions

exception schrodinger.application.jaguar.reactiq_validation.ReactiqKeywordException

Bases: schrodinger.application.jaguar.exceptions.JaguarUserFacingException

Base exception class for all custom Reactiq keyword validation errors

__cause__

exception cause

__class__

alias of builtins.type

__context__

exception context

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.jaguar.reactiq_validation', '__doc__': '\n Base exception class for all custom Reactiq keyword validation errors\n '})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.reactiq_validation'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__setstate__()
__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__suppress_context__
__traceback__
__weakref__

list of weak references to the object (if defined)

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.reactiq_validation.ReactiqConservationError

Bases: schrodinger.application.jaguar.exceptions.JaguarUserFacingException

Runtime error due to a failure to conserve matter

__cause__

exception cause

__class__

alias of builtins.type

__context__

exception context

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.jaguar.reactiq_validation', '__doc__': '\n Runtime error due to a failure to conserve matter\n '})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.reactiq_validation'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__setstate__()
__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__suppress_context__
__traceback__
__weakref__

list of weak references to the object (if defined)

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.reactiq_validation.AutoTSAtomClassConflict

Bases: schrodinger.application.jaguar.exceptions.JaguarUserFacingException

Runtime Error indicating there is a problem with the atom class definition

__cause__

exception cause

__class__

alias of builtins.type

__context__

exception context

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.jaguar.reactiq_validation', '__doc__': '\n Runtime Error indicating there is a problem with the atom\n class definition\n '})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.reactiq_validation'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__setstate__()
__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__suppress_context__
__traceback__
__weakref__

list of weak references to the object (if defined)

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.reactiq_validation.ReactiqKeywordError(keyword, allowed_keywords)

Bases: schrodinger.application.jaguar.reactiq_validation.ReactiqKeywordException

Exception class raised when nonexistant Reactiq keyword is requested

__init__(keyword, allowed_keywords)
Parameters:
  • keyword (string) – input keyword
  • allowed_keywords (list) – list of allowed keywords
__cause__

exception cause

__class__

alias of builtins.type

__context__

exception context

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.jaguar.reactiq_validation', '__doc__': '\n Exception class raised when nonexistant Reactiq keyword is requested\n ', '__init__': <function ReactiqKeywordError.__init__>})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.reactiq_validation'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__setstate__()
__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__suppress_context__
__traceback__
__weakref__

list of weak references to the object (if defined)

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.reactiq_validation.ReactiqKeywordValueTypeError(keyword, value, valid_type)

Bases: schrodinger.application.jaguar.reactiq_validation.ReactiqKeywordException

Exception class raised when Reactiq keyword value has wrong type

__init__(keyword, value, valid_type)
Parameters:
  • keyword (string) – input keyword
  • value (depends on keyword) – input value
  • valid_type (python type) – types as documented in reactiq_keywords.py
__cause__

exception cause

__class__

alias of builtins.type

__context__

exception context

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.jaguar.reactiq_validation', '__doc__': '\n Exception class raised when Reactiq keyword value has wrong type\n ', '__init__': <function ReactiqKeywordValueTypeError.__init__>})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.reactiq_validation'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__setstate__()
__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__suppress_context__
__traceback__
__weakref__

list of weak references to the object (if defined)

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.reactiq_validation.ReactiqKeywordValueError(keyword, value, choices)

Bases: schrodinger.application.jaguar.reactiq_validation.ReactiqKeywordException

Exception class raised when Reactiq keyword value is invalid

__init__(keyword, value, choices)
Parameters:
  • keyword (string) – input keyword
  • value (depends on keyword) – input value
  • choices (list) – valid choices associated with a keyword
__cause__

exception cause

__class__

alias of builtins.type

__context__

exception context

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.jaguar.reactiq_validation', '__doc__': '\n Exception class raised when Reactiq keyword value is invalid\n ', '__init__': <function ReactiqKeywordValueError.__init__>})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.reactiq_validation'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__setstate__()
__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__suppress_context__
__traceback__
__weakref__

list of weak references to the object (if defined)

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.reactiq_validation.ReactiqKeywordConflictError(mykey, key, value)

Bases: schrodinger.application.jaguar.reactiq_validation.ReactiqKeywordException

Exception class raised when Reactiq keywords have conflicting values

__init__(mykey, key, value)
Parameters:
  • mykey (string) – keyword name
  • key (string) – required keyword name
  • value (any) – required keyword value
__cause__

exception cause

__class__

alias of builtins.type

__context__

exception context

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.jaguar.reactiq_validation', '__doc__': '\n Exception class raised when Reactiq keywords have conflicting values\n ', '__init__': <function ReactiqKeywordConflictError.__init__>})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.reactiq_validation'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__setstate__()
__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__suppress_context__
__traceback__
__weakref__

list of weak references to the object (if defined)

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.reactiq_validation.ReactiqKeywordFormatError(token)

Bases: schrodinger.application.jaguar.reactiq_validation.ReactiqKeywordException

Exception class raised when a string not in the keyword=value format is found

__init__(token)
Parameters:token (string) – The token that violates the keyword=value format
__cause__

exception cause

__class__

alias of builtins.type

__context__

exception context

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.jaguar.reactiq_validation', '__doc__': '\n Exception class raised when a string not in the keyword=value format is\n found\n ', '__init__': <function ReactiqKeywordFormatError.__init__>})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.reactiq_validation'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__setstate__()
__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__suppress_context__
__traceback__
__weakref__

list of weak references to the object (if defined)

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.reactiq_validation.AutoTSConstraintFormatError(token)

Bases: schrodinger.application.jaguar.exceptions.JaguarUserFacingException

Exception class raised when a string does not have the correct number of fields for a constraint

__init__(token)
Parameters:token (string) – The token that violates the format
__cause__

exception cause

__class__

alias of builtins.type

__context__

exception context

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.jaguar.reactiq_validation', '__doc__': '\n Exception class raised when a string does not have the correct number\n of fields for a constraint\n ', '__init__': <function AutoTSConstraintFormatError.__init__>})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.reactiq_validation'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__setstate__()
__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__suppress_context__
__traceback__
__weakref__

list of weak references to the object (if defined)

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.reactiq_validation.AutoTSInvalidConstraintError

Bases: schrodinger.application.jaguar.exceptions.JaguarUserFacingException

An invalid constraint

__cause__

exception cause

__class__

alias of builtins.type

__context__

exception context

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.jaguar.reactiq_validation', '__doc__': '\n An invalid constraint\n '})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.reactiq_validation'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__setstate__()
__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__suppress_context__
__traceback__
__weakref__

list of weak references to the object (if defined)

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.reactiq_validation.JaguarKeywordConflict

Bases: schrodinger.application.jaguar.reactiq_validation.ReactiqKeywordException

Exception class raised when a Jaguar keyword is set that we wish to prevent in AutoTS

__cause__

exception cause

__class__

alias of builtins.type

__context__

exception context

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.jaguar.reactiq_validation', '__doc__': '\n Exception class raised when a Jaguar keyword is set that\n we wish to prevent in AutoTS\n '})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.reactiq_validation'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__setstate__()
__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__suppress_context__
__traceback__
__weakref__

list of weak references to the object (if defined)

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

schrodinger.application.jaguar.reactiq_validation.raise_voluptuous_exception(exception, kwd)

Re-raise voluptuous Exceptions as ReactiqKeywordException’s

schrodinger.application.jaguar.reactiq_validation.check_conflicts(kwd, all_keywords)

Raise Exception if keyword value is inconsistent with the other keywords. This is done in an adhoc case-by-case way.

Parameters:
  • kwd (ReactiqKeyword) – reference Reactiq keyword
  • all_keywords (dict of ReactiqKeyword instances indexed by name) – all the other Reactiq keywords set

:raise ReactiqKeywordConflictError if conflicting values found.

schrodinger.application.jaguar.reactiq_validation.reaction_is_supported(reactants, products)

Check that the input reaction is supported, if not raise an UnsupportedReaction.

schrodinger.application.jaguar.reactiq_validation.matter_is_conserved(reactants, products)

Check the input structures to ensure that matter is conserved. If matter is not conserved a ReactiqConservationError is raised.

Parameters:
  • reactants (Structure object or iterable of Structure objects) – the reactants or reactant complex
  • products (Structure object or iterable of Structure objects) – the reactants or reactant complex
Return type:

bool
Returns:

whether or not matter is conserved
schrodinger.application.jaguar.reactiq_validation.validate_atom_classes(reactants, products)

Check the input structures to ensure that if atom classes are defined they are defined for an equal number of atoms in each class on each side of the reaction. This is required to be able to compute an atom map.

Parameters:
  • reactants (Structure object or iterable of Structure objects) – the reactants or reactant complex
  • products (Structure object or iterable of Structure objects) – the reactants or reactant complex
Return type:

bool
Returns:

whether or not atom classes are valid
schrodinger.application.jaguar.reactiq_validation.charge_is_conserved(reactants, products)

Check the input structures to ensure that charge is conserved. If charge is not conserved a ReactiqConservationError is raised.

Parameters:
  • reactants (Structure object or iterable of Structure objects) – the reactants or reactant complex
  • products (Structure object or iterable of Structure objects) – the reactants or reactant complex
Return type:

bool
Returns:

whether or not matter is conserved
schrodinger.application.jaguar.reactiq_validation.estate_is_physical(strs, charge, mult)

Check whether or not the requested electronic state is plausible. This is done by ensuring the number of electrons is consistent with the requested charge/multiplicity. Raises a ReactiqConservationError

Parameters:
  • strs (Structure object or iterable of Structure objects) – the reactants or reactant complex
  • charge (int) – overall charge
schrodinger.application.jaguar.reactiq_validation.charge_is_consistent(strs, charge)

Tests that the sum of molecular charges is consistent with the total charge. raises ReactiqConservationError if this criterion is not satisfied.

Parameters:
  • strs (Structure or iterable of Structure objects) – reactant or product structure(s) to check
  • charge (int) – overall charge of reaction
schrodinger.application.jaguar.reactiq_validation.validate_temp_press(jaguar_keywords)

return False if tmpini or press are keywords

Parameters:jaguar_keywords (dict) – key: value dict of jaguar keywords

:return bool stating whether temperature and pressure are set

schrodinger.application.jaguar.reactiq_validation.basis_set_is_valid(strs, basis)

Checks that the given basis set is defined for all atoms in the structures. A JaguarUnsupportedBasisSet is raised if the basis is not supported.

Parameters:
  • strs (list) – list of structures to check
  • basis (string) – name of basis set