tepkit.io.phonopy.ForceConstants

tepkit.io.phonopy.ForceConstants#

class tepkit.io.phonopy.ForceConstants#

Bases: tepkit.io.StructuredTextFile

2nd-order interatomic force constants file in Phonopy format.

Attributes#

Attribute

Default Value

Description

default_file_name

'FORCE_CONSTANTS'

The default name of file when use from_dir() .

df

None

Methods#

from_string(→ tepkit.utils.typing_tools.Self)

Parse the string to structured data.

calculate_rms(→ pandas.DataFrame)

All Members#

default_file_name = 'FORCE_CONSTANTS'

The default name of file when use from_dir() .

df = None
classmethod from_string(string: str) → Self

Parse the string to structured data.

calculate_rms() → pandas.DataFrame