SimpleTask feature

[nakul680]

Closes Issues

Closes #
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Description

• Implements TaskParams and Task classes
• Implement way to lookup simple keywords from strings

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Release Notes

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Added

Changed

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[timmyte]

@nakul680
Did you also take into account, that we substitute some letters/characters in the original names and that both key and value could be used to lookup the respective enum member, e.g.

G6_311GSTARSTAR = SimpleKeyword("6-311g**")

Searching for G6_311GSTARSTAR or 6-311g** should both yield the same enum member.

[nakul680]

• Changed TaskParams to Settings, which have child classes 'TaskSettingsandMethodSettings`.
• Task class renamed to SimpleTask, added method_settings and task_settings parameters.
• validate() function in Settings class has been repurposed to contain cross-validation logic (which is not implemented yet) , as validate_field() function already handles all validation
• Added documentation
• created new file method_settings.py I think all child classes of MethodSettings i.e the 4 major groupings like DftSettings, WftSettings etc. should live here since they are not task-dependant.

[nakul680]

Latest changes:

• Introduction of new groupings like ScfConvergence , ScfThreshold etc. These are now the base classes holding keyword of this type, and the larger grouping Scf will inherit from these classes.
• Fleshed out DftSettings class , added cross validation in case of specific methods, and added logic to look for dispersion correction keywords.
• added strict flag to avoid overwriting existing working directories.
• solvent, solvation_model are now optional keywords.
• added aliasing for simple keywords to allow for a better API

[nakul680]

My question from this round would be: Is it possible to add something to the input object of the Task? Lets say I want to add a specific simple keyword can I do that?

yes i fixed the issue with the input object being newly initialized every time, so now it should be possible

[haneug]

My question from this round would be: Is it possible to add something to the input object of the Task? Lets say I want to add a specific simple keyword can I do that?

yes i fixed the issue with the input object being newly initialized every time, so now it should be possible

I tried to use it but the input was just empty for me. Also I think using chached_property here is not really good style. Can we just have the input as a plain attribute and initialize it in the initialization of task? Or is there a specific reason why you need to have it as a property?

[haneug]

Nice additions, the input does not work for me yet. Could you add an example? Just request the Hirshfeld charges in the singlepoint via AtomicCharge.HIRSHFELD.
I also had some things that I believe need some more explanations in the simplekeyword setup.

[haneug]

I looked through the settings class and I think it looks really nice. I would just add some more comments and flip the order of functions in the class. Also I noted that for status we will have method specific checks that need to be applied. E.g. Only for a method that has an SCF we need to check if the SCF is converged. We either have to check it for every method or we perform the health checks in a more general way e.g. first verify has_scf and the scf_converged such an automatic health check function in the output would also be of value outside of the simple tasks. I guess we discuss this in the JF.

[haneug]

I added some smaller comments. Is somewhere described what validation is performed where. I find it a bit difficult to see that without any high-level overview.