Consistent return of job-functions - Githubissues

RagnarB83 / ash

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

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Consistent return of job-functions #343

Closed RagnarB83 closed 1 year ago

RagnarB83 commented 1 year ago

Need to change this once and for all.

Idea:

All job-functions return a Results object.

Results object will have attributes such as:

energy (filled by Singlepoint, Optimizer)
gradient (filled by Singlepoint(Grad=True))
hessian (filled by NumFreq, Anfreq)
initial geometry (filled by Singlepoint, Optimizer, Numfreq, Anfreq)
optimized geometry (filled by Optimizer, NEB-TS)
reactant, product geometry, SP geometry (NEB, NEBTS)
thermochemistry (NumFreq, Anfreq)
energy dictionary for different fragments (NEB, NEB-TS, surfacescan, crest)

Used like this : results = Optimizer(theory=t, fragment=f)

results.energy results.geometry results.thermochemistry

All attributes of Results object can be found by: vars(results) results.dict

Document the Results object clearly.

Alternative: Return a regular dictionary

RagnarB83 commented 1 year ago

done. Now a Results object, documented here: https://ash.readthedocs.io/en/latest/job-types.html#output-object-of-ash-job-types