Electronic structure software model¶

TCKDB backend app models electronic structure software (ess) module

class tckdb.backend.app.models.ess.ESS(**kwargs)[source]¶

A class for representing a TCKDB ESS item

(ESS = electronic structure software)

Examples:

ESS(name='Psi4',
    version='1.1',
    url='http://www.psicode.org/')

ESS(name='Gaussian',
    version='16',
    revision='C.01',
    url='https://gaussian.com/')

id¶

The primary key (not a user input).

Type: int

name¶

The software name.

Type: str

version¶

The software version.

Type: str, optional

revision¶

The software revision.

Type: str, optional

url¶

The official software web address.

Type: str

species_opt¶

A One to Many relationship between ESS and Species.

Type: relationship

species_freq¶

A One to Many relationship between ESS and Species.

Type: relationship

species_scan¶

A One to Many relationship between ESS and Species.

Type: relationship

species_irc¶

A One to Many relationship between ESS and Species.

Type: relationship

species_sp¶

A One to Many relationship between ESS and Species.

Type: relationship

np_species_opt¶