esta package#

Subpackages#

Submodules#

esta.bonds module#

estimate the bond length between list of atoms

esta.bonds.get_bond_length(atomlist1, atomlist2, element_property=None)#

estimate the bond length between list of atoms

Parameters

  • atomlist1 (object) – element or atomic list1

  • atomlist2 (object) – element or atomic list2

Returns

bond_length – an array of atomic distances between atoms

Return type

array

esta.dict_to_xlsx_csv module#

esta.dict_to_xlsx_csv.get_xlsx_csv_file(data_list)#

save data in xlsx and scv file from the input list of dictionaries containing data for each gaussian input file/ or similar files

Parameters

dictionaries) (data_list (list of) –

Return type

save data in the xlsx or csv format in file output.xlsx or output.csv

..note::

the input is list of dictionaries of equal number of eneteris

esta.element module#

esta.element.elements_data(atoms_symbols)#

define Element object and then extract the elements properties

Parameters

atoms_symbols (list of str) – list of atomic symbols

Returns

element_obj – element_obj from which different elemental properties can be extracted; e.g. atomic_radius, atomic_volume, electron_affinity, etc

Return type

obj

See also

elements_propeties.md, elements

esta.element_data module#

esta.extract_data module#

extract data from a general file present in the array of columns. The text data present in the file is excluded

esta.extract_data.data_from(filename, columns=None)#

extract column/s data from the file

filename: str

name of the file

columns: list of integers

columns from which the data to be extracted

dataarray

array data with n = no. of columns in in columns input

esta.interval2Range module#

esta.interval2Range.get_range_int_from_intervals(list_of_intervals)#

get range of integers from intervals (in the form of strings)

list of intervals: e.g. [‘1’,’2-4’,’6-10’] note that elements of list are strings

range of intervals: e.g. [1, 2, 3, 4, 6, 7, 8, 9, 10] note that elements are integers

esta.log module#

print a foote information to the log.

esta.log.log_header(level=20)#

print a header containing information about esta to the log.

esta.printlog module#

esta.to_format module#

esta.to_format.to_format(num_array, filename=None)#

convert numpy array data in matrix format(rank 2 array) or rank 1 array to csv or xlsx format

esta.to_yaml module#

esta.to_yaml.to_yaml(dict_input, out_yaml=None)#

store the dictionary input into yaml file

Module contents#

EStA (electronic structure analyzer) aka pytware for analyzing and calculating the electronic structure of molecules and materials.

Note

More to implement… such as TB models, transport related problems etc. Some keywords are: lattice thermal transport in with and without defects; electronic structure TB calculations; heterogeneous catalysis

The EStA logo.