schrodinger.application.matsci.qexsd.qespresso.documents module¶
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class
schrodinger.application.matsci.qexsd.qespresso.documents.
QeDocument
(xsd_file, input_builder)¶ Bases:
schrodinger.application.matsci.qexsd.qespresso.xsdtypes.xmldocument.XmlDocument
Abstract class for XML schema based configurations.
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__init__
(xsd_file, input_builder)¶ Initialize self. See help(type(self)) for accurate signature.
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read_qe_input
(filename)¶ Map from a Fortran input to XML old parameters to correspondent parameter in XML schema.
Parameters: filename – Returns:
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write_qe_input
(filename)¶ Write the XML configuration to a Fortran input.
Parameters: filename – Returns:
-
get_input_path
()¶
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get_qe_input
(use_defaults=True)¶
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load_fortran_input
(filename)¶
-
extra_validations
(xlm_tree)¶ Hook for ad-hoc validations of dependencies between parameters that are not explainable with the XSD schema.
-
find
(path, namespaces=None)¶ Find first matching element by tag name or path.
Parameters: - path – is a string having either an element tag or an XPath,
- namespaces – is an optional mapping from namespace prefix to full name.
Returns: the first matching element, or None if no element was found
-
findall
(path, namespaces=None)¶ Find all matching subelements by tag name or path.
Parameters: - path – is a string having either an element tag or an XPath,
- namespaces – is an optional mapping from namespace prefix to full name.
Returns: the first matching element, or None if no element was found
-
from_dict
()¶ Build an ElementTree object from a dictionary
-
get
(qualified_name)¶
-
iter
(tag=None)¶
-
parse_json
(filename)¶ Build an ElementTree object representing a YAML file
-
parse_xml
(filename)¶ Return an ElementTree object representing an XML file
-
parse_yaml
(filename)¶ Build an ElementTree object representing a YAML file
-
read
(filename, data_format='XML')¶ Read configuration from a text file in a specific data format.
Parameters: - filename – Name of the text file containing the configuration
- data_format – Input file data format (XML, JSON or YAML)
-
read_string
(text)¶
-
to_dict
()¶
-
to_json
()¶ Converts the configuration to to json.
-
validate
(filename=None)¶
-
write
(filename, output_format='XML')¶ Write configuration to a text file in a specific data format.
Parameters: - filename –
- output_format –
Returns:
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class
schrodinger.application.matsci.qexsd.qespresso.documents.
PwDocument
¶ Bases:
schrodinger.application.matsci.qexsd.qespresso.documents.QeDocument
Class to manage PW XML documents.
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__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
-
get_input_path
()¶
-
extra_validations
(xlm_tree)¶ Hook for ad-hoc validations of dependencies between parameters that are not explainable with the XSD schema.
-
find
(path, namespaces=None)¶ Find first matching element by tag name or path.
Parameters: - path – is a string having either an element tag or an XPath,
- namespaces – is an optional mapping from namespace prefix to full name.
Returns: the first matching element, or None if no element was found
-
findall
(path, namespaces=None)¶ Find all matching subelements by tag name or path.
Parameters: - path – is a string having either an element tag or an XPath,
- namespaces – is an optional mapping from namespace prefix to full name.
Returns: the first matching element, or None if no element was found
-
from_dict
()¶ Build an ElementTree object from a dictionary
-
get
(qualified_name)¶
-
get_qe_input
(use_defaults=True)¶
-
iter
(tag=None)¶
-
load_fortran_input
(filename)¶
-
parse_json
(filename)¶ Build an ElementTree object representing a YAML file
-
parse_xml
(filename)¶ Return an ElementTree object representing an XML file
-
parse_yaml
(filename)¶ Build an ElementTree object representing a YAML file
-
read
(filename, data_format='XML')¶ Read configuration from a text file in a specific data format.
Parameters: - filename – Name of the text file containing the configuration
- data_format – Input file data format (XML, JSON or YAML)
-
read_qe_input
(filename)¶ Map from a Fortran input to XML old parameters to correspondent parameter in XML schema.
Parameters: filename – Returns:
-
read_string
(text)¶
-
to_dict
()¶
-
to_json
()¶ Converts the configuration to to json.
-
validate
(filename=None)¶
-
write
(filename, output_format='XML')¶ Write configuration to a text file in a specific data format.
Parameters: - filename –
- output_format –
Returns:
-
write_qe_input
(filename)¶ Write the XML configuration to a Fortran input.
Parameters: filename – Returns:
-
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class
schrodinger.application.matsci.qexsd.qespresso.documents.
PhononDocument
¶ Bases:
schrodinger.application.matsci.qexsd.qespresso.documents.QeDocument
Class to manage Phonon XML documents.
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__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
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get_input_path
()¶
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get_qe_input
(use_defaults=False)¶ overrides get_qe_input calling super get_qe_input with use_defaults set to False. :param use_defaults: :return: the input as obtained from its input builder
-
extra_validations
(xlm_tree)¶ Hook for ad-hoc validations of dependencies between parameters that are not explainable with the XSD schema.
-
find
(path, namespaces=None)¶ Find first matching element by tag name or path.
Parameters: - path – is a string having either an element tag or an XPath,
- namespaces – is an optional mapping from namespace prefix to full name.
Returns: the first matching element, or None if no element was found
-
findall
(path, namespaces=None)¶ Find all matching subelements by tag name or path.
Parameters: - path – is a string having either an element tag or an XPath,
- namespaces – is an optional mapping from namespace prefix to full name.
Returns: the first matching element, or None if no element was found
-
from_dict
()¶ Build an ElementTree object from a dictionary
-
get
(qualified_name)¶
-
iter
(tag=None)¶
-
load_fortran_input
(filename)¶
-
parse_json
(filename)¶ Build an ElementTree object representing a YAML file
-
parse_xml
(filename)¶ Return an ElementTree object representing an XML file
-
parse_yaml
(filename)¶ Build an ElementTree object representing a YAML file
-
read
(filename, data_format='XML')¶ Read configuration from a text file in a specific data format.
Parameters: - filename – Name of the text file containing the configuration
- data_format – Input file data format (XML, JSON or YAML)
-
read_qe_input
(filename)¶ Map from a Fortran input to XML old parameters to correspondent parameter in XML schema.
Parameters: filename – Returns:
-
read_string
(text)¶
-
to_dict
()¶
-
to_json
()¶ Converts the configuration to to json.
-
validate
(filename=None)¶
-
write
(filename, output_format='XML')¶ Write configuration to a text file in a specific data format.
Parameters: - filename –
- output_format –
Returns:
-
write_qe_input
(filename)¶ Write the XML configuration to a Fortran input.
Parameters: filename – Returns:
-
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class
schrodinger.application.matsci.qexsd.qespresso.documents.
NebDocument
¶ Bases:
schrodinger.application.matsci.qexsd.qespresso.documents.QeDocument
Class to manage NEB XML documents.
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__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
-
get_input_path
()¶
-
extra_validations
(xlm_tree)¶ Hook for ad-hoc validations of dependencies between parameters that are not explainable with the XSD schema.
-
find
(path, namespaces=None)¶ Find first matching element by tag name or path.
Parameters: - path – is a string having either an element tag or an XPath,
- namespaces – is an optional mapping from namespace prefix to full name.
Returns: the first matching element, or None if no element was found
-
findall
(path, namespaces=None)¶ Find all matching subelements by tag name or path.
Parameters: - path – is a string having either an element tag or an XPath,
- namespaces – is an optional mapping from namespace prefix to full name.
Returns: the first matching element, or None if no element was found
-
from_dict
()¶ Build an ElementTree object from a dictionary
-
get
(qualified_name)¶
-
get_qe_input
(use_defaults=True)¶
-
iter
(tag=None)¶
-
load_fortran_input
(filename)¶
-
parse_json
(filename)¶ Build an ElementTree object representing a YAML file
-
parse_xml
(filename)¶ Return an ElementTree object representing an XML file
-
parse_yaml
(filename)¶ Build an ElementTree object representing a YAML file
-
read
(filename, data_format='XML')¶ Read configuration from a text file in a specific data format.
Parameters: - filename – Name of the text file containing the configuration
- data_format – Input file data format (XML, JSON or YAML)
-
read_qe_input
(filename)¶ Map from a Fortran input to XML old parameters to correspondent parameter in XML schema.
Parameters: filename – Returns:
-
read_string
(text)¶
-
to_dict
()¶
-
to_json
()¶ Converts the configuration to to json.
-
validate
(filename=None)¶
-
write
(filename, output_format='XML')¶ Write configuration to a text file in a specific data format.
Parameters: - filename –
- output_format –
Returns:
-
write_qe_input
(filename)¶ Write the XML configuration to a Fortran input.
Parameters: filename – Returns:
-
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class
schrodinger.application.matsci.qexsd.qespresso.documents.
TdDocument
¶ Bases:
schrodinger.application.matsci.qexsd.qespresso.documents.QeDocument
Class to manage TDDFPT
-
__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
-
get_input_path
()¶
-
extra_validations
(xlm_tree)¶ Hook for ad-hoc validations of dependencies between parameters that are not explainable with the XSD schema.
-
find
(path, namespaces=None)¶ Find first matching element by tag name or path.
Parameters: - path – is a string having either an element tag or an XPath,
- namespaces – is an optional mapping from namespace prefix to full name.
Returns: the first matching element, or None if no element was found
-
findall
(path, namespaces=None)¶ Find all matching subelements by tag name or path.
Parameters: - path – is a string having either an element tag or an XPath,
- namespaces – is an optional mapping from namespace prefix to full name.
Returns: the first matching element, or None if no element was found
-
from_dict
()¶ Build an ElementTree object from a dictionary
-
get
(qualified_name)¶
-
get_qe_input
(use_defaults=True)¶
-
iter
(tag=None)¶
-
load_fortran_input
(filename)¶
-
parse_json
(filename)¶ Build an ElementTree object representing a YAML file
-
parse_xml
(filename)¶ Return an ElementTree object representing an XML file
-
parse_yaml
(filename)¶ Build an ElementTree object representing a YAML file
-
read
(filename, data_format='XML')¶ Read configuration from a text file in a specific data format.
Parameters: - filename – Name of the text file containing the configuration
- data_format – Input file data format (XML, JSON or YAML)
-
read_qe_input
(filename)¶ Map from a Fortran input to XML old parameters to correspondent parameter in XML schema.
Parameters: filename – Returns:
-
read_string
(text)¶
-
to_dict
()¶
-
to_json
()¶ Converts the configuration to to json.
-
validate
(filename=None)¶
-
write
(filename, output_format='XML')¶ Write configuration to a text file in a specific data format.
Parameters: - filename –
- output_format –
Returns:
-
write_qe_input
(filename)¶ Write the XML configuration to a Fortran input.
Parameters: filename – Returns:
-
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class
schrodinger.application.matsci.qexsd.qespresso.documents.
SpectrumDocument
¶ Bases:
schrodinger.application.matsci.qexsd.qespresso.documents.QeDocument
Class to manage turbo-spectrum inputs
-
__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
-
get_input_path
()¶
-
extra_validations
(xlm_tree)¶ Hook for ad-hoc validations of dependencies between parameters that are not explainable with the XSD schema.
-
find
(path, namespaces=None)¶ Find first matching element by tag name or path.
Parameters: - path – is a string having either an element tag or an XPath,
- namespaces – is an optional mapping from namespace prefix to full name.
Returns: the first matching element, or None if no element was found
-
findall
(path, namespaces=None)¶ Find all matching subelements by tag name or path.
Parameters: - path – is a string having either an element tag or an XPath,
- namespaces – is an optional mapping from namespace prefix to full name.
Returns: the first matching element, or None if no element was found
-
from_dict
()¶ Build an ElementTree object from a dictionary
-
get
(qualified_name)¶
-
get_qe_input
(use_defaults=True)¶
-
iter
(tag=None)¶
-
load_fortran_input
(filename)¶
-
parse_json
(filename)¶ Build an ElementTree object representing a YAML file
-
parse_xml
(filename)¶ Return an ElementTree object representing an XML file
-
parse_yaml
(filename)¶ Build an ElementTree object representing a YAML file
-
read
(filename, data_format='XML')¶ Read configuration from a text file in a specific data format.
Parameters: - filename – Name of the text file containing the configuration
- data_format – Input file data format (XML, JSON or YAML)
-
read_qe_input
(filename)¶ Map from a Fortran input to XML old parameters to correspondent parameter in XML schema.
Parameters: filename – Returns:
-
read_string
(text)¶
-
to_dict
()¶
-
to_json
()¶ Converts the configuration to to json.
-
validate
(filename=None)¶
-
write
(filename, output_format='XML')¶ Write configuration to a text file in a specific data format.
Parameters: - filename –
- output_format –
Returns:
-
write_qe_input
(filename)¶ Write the XML configuration to a Fortran input.
Parameters: filename – Returns:
-