schrodinger.application.jaguar.levels_of_theory_utils module

class schrodinger.application.jaguar.levels_of_theory_utils.TheoryLevel(method: str = None, is_recommended: bool = False, is_dispersion_corrected_dft: bool = False, is_long_range_corrected_dft: bool = False, is_hybrid_dft: bool = False, is_meta_gga_dft: bool = False, is_gga_dft: bool = False, is_lda_dft: bool = False, is_nl_correlation_dft: bool = False, is_double_hybrid_dft: bool = False, is_mlff: bool = False, is_non_dft: bool = False, description: str = '', references: str = '')

Bases: object

Class to represent a single row in the levels_of_theory.csv file.

__init__(method: str = None, is_recommended: bool = False, is_dispersion_corrected_dft: bool = False, is_long_range_corrected_dft: bool = False, is_hybrid_dft: bool = False, is_meta_gga_dft: bool = False, is_gga_dft: bool = False, is_lda_dft: bool = False, is_nl_correlation_dft: bool = False, is_double_hybrid_dft: bool = False, is_mlff: bool = False, is_non_dft: bool = False, description: str = '', references: str = '')
Parameters:

  • method – Actual method name for this list item.

  • is_recommended – Whether this item is recommended

  • is_dispersion_corrected_dft – Whether this item is dispersion-corrected DFT

  • is_long_range_corrected_dft – Whether this item is long-range corrected DFT

  • is_hybrid_dft – Whether this item is hybrid DFT

  • is_meta_gga_dft – Whether this item is meta-GGA DFT

  • is_gga_dft – Whether this item is GGA DFT

  • is_lda_dft – Whether this item is LDA DFT

  • is_nl_correlation_dft – Whether this item is NL correlation DFT

  • is_double_hybrid_dft – Whether this item is Double Hybrid DFT

  • is_mlff – Whether this item is MLFF

  • is_non_dft – Whether this item is non-DFT

  • description – Description of this method, if any

  • references – References for this method, if any

schrodinger.application.jaguar.levels_of_theory_utils.mlff_theory_levels() → tuple[TheoryLevel]

Return a tuple of TheoryLevel objects representing the MLFF models we want to expose to customers for use in Jaguar.

Returns:

Tuple of TheoryLevel objects for MLFF models

schrodinger.application.jaguar.levels_of_theory_utils.read_levels_of_theory() → tuple[TheoryLevel]

Read the levels_of_theory.csv file and return a list of TheoryLevel objects. Each TheoryLevel object represents a row in the CSV file.

Returns:

Tuple of TheoryLevel objects