schrodinger.application.jaguar.esol_validation module

Esol keywords input validation

schrodinger.application.jaguar.esol_validation.is_qrnn_cpcmx(geopt_func: str, geopt_solv: str, spe_func: str, spe_solv: str) → bool

Function to recognize when the input corresponds to the special case of a QRNN gas GEOPT + QRNN/CPCMX SPE calculation.

Parameters:

  • geopt_func – GEOPT stage functional

  • geopt_solv – GEOPT stage solvation

  • spe_func – SPE stage functional

  • spe_solv – SPE stage solvation

schrodinger.application.jaguar.esol_validation.is_mlff_cpcmx(geopt_func: str, geopt_solv: str, spe_func: str, spe_solv: str) → bool

Function to recognize when the input corresponds to the special case of a MLFF gas GEOPT + MLFF/CPCMX SPE calculation.

Parameters:

  • geopt_func – GEOPT stage functional

  • geopt_solv – GEOPT stage solvation

  • spe_func – SPE stage functional

  • spe_solv – SPE stage solvation

schrodinger.application.jaguar.esol_validation.validate_stage_user_keys(inp)

Validation of the &JaguarKeywords_StageName sections, both the StageNames themselves and the Jaguar &gen section keywords. We disallow modification of keywords set by E-Sol options in esol_keywords.py

Parameters:

inp – EsolInput instance

Raises:

JaguarRuntimeError – If StageName is incorrect for E-Sol or if &gen section keywords are either invalid or already set by E-Sol options.

schrodinger.application.jaguar.esol_validation.validate_options(inp)

Further validation of any EsolInput keywords that need it past conforming to voluptuous Schema.

Current checks 1. Replace deprecated keywords with their new name, printing a warning 2. Check that conf_filter is set to a valid value and if so remap to the enum 3. Checks that geopt/sp functional/basis are valid Jaguar options 4. SPE stage cannot use QRNN/MLFF since we need gas AND solvation energies for calc of hydration energy, and QRNN/MLFF only outputs one energy. Exception: QRNN/MLFF gas geopt + QRNN/MLFF CPCMX protocol, JAGUAR-12101 5. Check that structures provided in input are covered by requested basis set 6. Check that QRNN/MLFF is available for conf filter if requested, replace with xTB if license missing. 7. Check that at least one input Structure will run if QRNN/MLFF will be used for geopts. 8. Remove duplicates, if any, from conf_search_phases

Parameters:

inp – EsolInput instance

Raises:

JaguarRuntimeError – If the chosen basis set/functional/solvation methods are invalid or incompatible with each other. If QRNN is requested without an available QRNN license.

schrodinger.application.jaguar.esol_validation.validate_conf_pkas(sts: list[Structure])

Check that if multiple structures within a conformer set have the ESOL_REF_PKAS property that they are all the same value

Parameters:

sts – Input Structures

Raises:

JaguarRuntimeError – If multiple, different pkas are found in a conformer set.

schrodinger.application.jaguar.esol_validation.validate_structures(inp)

Validate the structures in the file containing input molecules

Parameters:

inp – EsolInput instance

Raises:

JaguarRuntimeError – If input molecules do not have unique s_m_title properties while conf_sets_provided=False