Package schrodinger :: Package application :: Package matsci :: Module mecp_mod :: Class CheckInput

Class CheckInput

object --+
         |
        CheckInput

Manages checking input.

Instance Methods

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __init__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Static Methods

checkChargeAndMultiplicity(astructure, charge, multiplicity)
Check the charge and multiplicity.

checkChargesMultiplicitiesStates(charge_1, charge_2, multip_1, multip_2, state_1, state_2)
Check the charges, multiplicities, and states.

checkJaguarKwargs(jaguar_kwargs)
Check the Jaguar kwargs.

checkParallelization(tpp, nresources)
Check the parallelization options.

Properties

Inherited from object: __class__

Method Details

Check the charge and multiplicity.

Parameters:

Check the charges, multiplicities, and states.

Parameters:

charge_1 (int) - the charge of the first state
charge_2 (int) - the charge of the second state
multip_1 (int) - the multiplicity of the first state
multip_2 (int) - the multiplicity of the second state
state_1 (int) - the first state, 0 for ground state, N for the N-th excited state
state_2 (int) - the second state, 0 for ground state, N for the N-th excited state

Check the Jaguar kwargs.

Parameters:

Check the parallelization options.

Parameters:

tpp (int) - the number of threads to use for this Jaguar job, i.e. -TPP (threads-per-process)
nresources (int) - the number of resources for Jaguar calculations, i.e. the number of threads * the number of processors