Package schrodinger :: Package application :: Package matsci :: Package espresso :: Module utils :: Class UPFParser

Class UPFParser

object --+
         |
        UPFParser

Class that handles UPF parsing.

Instance Methods

[hide private]

__init__(self, path)
Initialize UPFParser.

str

_parseUPF2Prop(self, line)
Get value of the property from line of a UPF2 file.

_parseUPF2(self, upf_fh)
Parse UPF version 2 file and set related attributes.

str

_parseUPFProp(self, line)
Get value of the property from line of a UPF file.

_parseUPF(self, upf_fh)
Parse UPF version 1 file and set related attributes.

str

_checkElement(self, element)
Check that element is known by mm infrastructure.

str

_checkType(self, pp_type)
Check that pseudopotential type is known by our infrastructure.

bool

_checkRelativistic(self, rel_str)
Check if pseudo is fully relativistic.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables

[hide private]

PP_TYPES = ('1/r', 'US', 'NC', 'PAW')

FULLY_REL = 'full'

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, path)
(Constructor)

Initialize UPFParser.

Parameters:

path (str) - Path to the UPF file

Overrides: object.__init__

_parseUPF2Prop(self, line)

Get value of the property from line of a UPF2 file.

Parameters:

line (str)

Returns: str

Parsed property

_parseUPF2(self, upf_fh)

Parse UPF version 2 file and set related attributes.

Parameters:

upf_fh (file handler) - File handler to UPF

_parseUPFProp(self, line)

Get value of the property from line of a UPF file.

Parameters:

line (str)

Returns: str

Parsed property

_parseUPF(self, upf_fh)

Parse UPF version 1 file and set related attributes.

Parameters:

upf_fh (file handler) - File handler to UPF

_checkElement(self, element)

Check that element is known by mm infrastructure.

Parameters:

element (str) - Element name

Returns: str

If element is know return element name, otherwise empty string

_checkType(self, pp_type)

Check that pseudopotential type is known by our infrastructure.

Parameters:

pp_type (str) - Pseudopotential type

Returns: str

If pseudopotential type is know return pseudopotential type, otherwise empty string

_checkRelativistic(self, rel_str)

Check if pseudo is fully relativistic.

Parameters:

rel_str (str) - Relativistic type

Returns: bool

If pseudo is fully relativistic return True, otherwise False

Class UPFParser

__init__(self, path) (Constructor)

_parseUPF2Prop(self, line)

_parseUPF2(self, upf_fh)

_parseUPFProp(self, line)

_parseUPF(self, upf_fh)

_checkElement(self, element)

_checkType(self, pp_type)

_checkRelativistic(self, rel_str)

init(self, path)
(Constructor)