Improve compile_values and related functions

[janash]

This PR makes some edits to the compile_values method and adds a new dataset method called get_properties_df.

The following changes are made to compile_values:

• compile_values now always returns a multi-level index where the specification is the top leve index.
• compile_values now has an option to unpack results from the callable, allowing more than one dataframe column to be built at a time.
• entry_name may be a string or list of strings, but now also has a default value in case the user doesn't provide it.

Example use:

import qcportal as ptl

client = ptl.PortalClient("https://qcademo.molssi.org")
dataset = client.get_dataset_by_id(1)

# Case 1 - Single value returned from callable.
df1 = dataset.compile_values(lambda x: x.properties["scf_total_energy"],"scf_total_energy" )

# Case 2 - Tuple of two values returned from callable with unpack True
df2 = dataset.compile_values(lambda x: (x.properties["scf_total_energy"], x.properties["scf_iterations"]), unpack=True)

The function get_properties_df is added to allow easier compilation of record properties into a dataframe. The function takes a list of properties and returns a multi-level index dataframe similar to the type returned from compile_values. Under the hood, the function uses compile_values accessing the properties using .get in case property doesn't exist for a particular specification. Additionally, before the df is returned to the user any columns containing all nan are dropped.

Example use (continuing from example above)

properties = dataset.get_properties_df(["scf_total_energy", "scf dipole", "mp2 dipole"])

[codecov]

Codecov Report

Merging #765 (0325110) into main (23c4103) will decrease coverage by 0.08%.
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Additional details and impacted files

[bennybp]

Just some cosmetic changes that make it consistent with everything else. Otherwise good job! :)

[bennybp]

Having the type be Union[Iterable[str], str] would be more generic :)

[bennybp]

Actually, Sequence, not Iterable.

[bennybp]

Also should be Iterable[str]

[bennybp]

Sequence, not Iterable, since order matters

[bennybp]

We don't use the types in the docstrings, since sphinx can now get the types from the function arguments itself.

[bennybp]

Looks good! Thanks!