feat: add noncovalent-interactions

[leonwehrhan]

Benchmark addition

Description

NCI benchmark is added.

Checklist

• Benchmark class is fully implemented, including
  all abstract method implementations.
• Benchmark is fully tested following our standard
  testing pattern.
• Input data uploaded to HF is validated and correct.
• The corresponding documentation is added and up to date.
• The ui code is added and up-to-date and has been tested.
• Our license has been added to any Python file.

[github-actions]

Coverage Report

File	Stmts	Miss	Cover	Missing
src/mlipaudit
__init__.py	2	0	100%
benchmark.py	37	9	75%	93, 97, 103–105, 111–112, 122, 135
io.py	27	0	100%
src/mlipaudit/bond_length_distribution
__init__.py	1	0	100%
bond_length_distribution.py	70	0	100%
src/mlipaudit/conformer_selection
__init__.py	1	0	100%
conformer_selection.py	78	0	100%
src/mlipaudit/dihedral_scan
__init__.py	1	0	100%
dihedral_scan.py	93	0	100%
src/mlipaudit/folding_stability
__init__.py	1	0	100%
folding_stability.py	72	0	100%
helpers.py	35	0	100%
src/mlipaudit/noncovalent_interactions
__init__.py	1	0	100%
noncovalent_interactions.py	142	4	97%	200, 203, 306, 320
src/mlipaudit/reactivity
__init__.py	1	0	100%
reactivity.py	93	0	100%
src/mlipaudit/ring_planarity
__init__.py	1	0	100%
ring_planarity.py	75	0	100%
src/mlipaudit/small_molecule_minimization
__init__.py	1	0	100%
small_molecule_minimization.py	109	0	100%
src/mlipaudit/solvent_radial_distribution
__init__.py	1	0	100%
solvent_radial_distribution.py	76	1	98%	243
src/mlipaudit/tautomers
__init__.py	1	0	100%
tautomers.py	71	0	100%
src/mlipaudit/utils
__init__.py	2	0	100%
trajectory_helpers.py	34	0	100%
unallowed_elements.py	10	0	100%
src/mlipaudit/water_radial_distribution
__init__.py	1	0	100%
water_radial_distribution.py	59	0	100%
TOTAL	1096	14	98%

Tests	Skipped	Failures	Errors	Time
66	0 💤	0 ❌	0 🔥	5.597s ⏱️

[lwalew]

Lots of small nitpicks here, feel free to resolve them yourself. Just a number of small issues including:

• Some missing docs for the classes.
• Potentially an issue with units. If this is the case, I think it might be worth adding a test case that would catch this (indeed when I fix the units the output looks more reasonable - see image below)
• Number of minor code improvements. I think on the whole, I would rather break up some of the post-processing in the ui and add it to the benchmark page and include what is necessary in the results.

[chrbrunk]

@leonwehrhan. Looks really nice, I added my comments as well. Regarding the tests, please let me or @lwalew know if you want to quickly discuss in a call if details are unclear, I think all other things are really minor, but the unit tests we need to add a few I think.

[chrbrunk]

Very nice!