Changes to set default driver for running properites computation

[ahurta92]

Description

The purpose of the PR is to be able to set a Dataset's default driver to something other than the default "energy". I was hoping to compute dipole moments with nwchem on my Dataset. In order to do so, I need to use the "properties" driver. These changes allow me to do that. It also allows get_values to return energy values when the driver is "properties". As a note, I wasn't able to set the default driver using ds.data.default_driver="properties" because the Datamodel class is immutable.

Changelog description

Creates set_default_driver() function to be able to set the default driver on Dataset collections.

Status

• [ ] Code base linted
• [ ] Ready to go

[lgtm-com[bot]]

This pull request introduces 1 alert and fixes 2 when merging 88be061f2f3936fbb5d4940f5ba432684ab566d1 into a1691bfa8c852b40f8c9283b33ae9882d76065ba - view on LGTM.com

new alerts:

• 1 for Syntax error

fixed alerts:

• 1 for Except block handles 'BaseException'
• 1 for Mismatch between signature and use of an overridden method

[dgasmith]

Yes, please!

[bennybp]

Datasets have radically changed in v0.50, and most defaults are no longer settable in a singlepoint dataset. I would be happy to talk and go over the new interface if you would like!