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

A One to Many relationship between ESS and NonPhysicalSpecies.

Type

relationship

np_species_freq

A One to Many relationship between ESS and NonPhysicalSpecies.

Type

relationship

np_species_scan

A One to Many relationship between ESS and NonPhysicalSpecies.

Type

relationship

np_species_irc

A One to Many relationship between ESS and NonPhysicalSpecies.

Type

relationship

np_species_sp

A One to Many relationship between ESS and NonPhysicalSpecies.

Type

relationship

reviewer_flags

Backend flags to assist the review process (not a user input).

Type

Dict[str, str]