pmutt.io.excel.read_excel

pmutt.io.excel.read_excel(io, skiprows=[1], header=0, delimiter='.', min_frequency_cutoff=0.0, include_imaginary=False, **kwargs)

Reads an excel file and returns it as a list of dictionaries to initialize objects

Parameters:

• io (str) – Name of the Excel spreadsheet

• skiprows (list, optional) – Rows to skip at the beginning (0-indexed). Default is [1] so comments can be put in that row

• header (int, optional) – Location to find header names (0-index). Default is 0

• min_frequency_cutoff (float, optional) – Applies for the vib_outcar header. Minimum frequency cutoff (cm-1). Only frequencies greater than min_frequency_cutoff are read from OUTCAR. Default is 0 cm-1

• include_imaginary (bool, optional) – Applies for the vib_outcar header. Whether or not imaginary frequencies should be included. Default is False

• delimiter (str, optional) – Delimiter to parse column names. Default is ‘.’

• **kwargs (keyword arguments) –

  Parameters used by pandas.read_excel. Not required but some potentially useful parameters include:

  • sheet_name (str): Specify the name of the sheet you’re reading

  • converters: Specify how to process certain columns

  • dtype (dict): Expected data type. Will be guessed if not specified

  • na_values (scalar, str, list-like, or dict): What strings to interpret as NaN

  • convert_float (bool): Converts integral floats to int (i.e. 1.0 –> 1)

Returns:

excel_data – Can be used to initialize objects with the **kwargs syntax

Return type:

list of dict

Notes

Special rules exist for the following column headings

• element.[element_symbol] (set_element())

• formula (set_formula())

• atoms (set_atoms())

• statmech_model (set_statmech_model())

• set_trans_model (set_trans_model())

• set_vib_model (set_vib_model())

• set_rot_model (set_rot_model())

• set_elec_model (set_elec_model())

• set_nucl_model (set_nucl_model())

• vib_wavenumber (set_vib_wavenumbers())

• rot_temperature (set_rot_temperatures())

• nasa.a_low (set_nasa_a_low())

• nasa.a_high (set_nasa_a_high())

• vib_outcar (set_vib_wavenumbers_from_outcar())

• list.[variable name] (set_list_value())

• dict.[dict_name].[key] (set_dict_value())