Mrcc recipes

[benshi97]

Summary of Changes

Static job recipes for MRCC

[Andrew-S-Rosen]

@benshi97:

quacc/src/quacc/atoms/skzcam.py

Line 1138 in aa3af84

with zopen(zpath(Path(pun_file))) as f:

Change this to

with zopen(zpath(str(Path(pun_file)))) as f:

at least until materialsvirtuallab/monty#704 is merged. This will fix your current CI failure.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 98.58%. Comparing base (760b52c) to head (13dfb5c).
Report is 56 commits behind head on skzcam.

Additional details and impacted files

@@            Coverage Diff             @@
##           skzcam      #18      +/-   ##
==========================================
- Coverage   98.62%   98.58%   -0.04%     
==========================================
  Files          88       90       +2     
  Lines        3997     4096      +99     
==========================================
+ Hits         3942     4038      +96     
- Misses         55       58       +3     

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[Andrew-S-Rosen]

@benshi97: Thanks for this nice PR! Just a few very minor comments.

Also, can you remind me of what a typical MRCC input looks like (in plaintext)? Mainly, I want to understand a bit more the difference between an "input" and "block". For instance, why do we have to do

        output = static_job(
            atoms,
            charge=0,
            spin_multiplicity=1,
            method="SCAN",
            basis="def2-SVP",
            mrccinput={"calc": "PBE", "basis": "STO-3G"},
            mrccblocks="symm=off",
        )

instead of

        output = static_job(
            atoms,
            charge=0,
            spin_multiplicity=1,
            method="SCAN",
            basis="def2-SVP",
            mrccinput={"calc": "PBE", "basis": "STO-3G", "symm": "off"},
        )

What makes "symm" special here?

For context, I'm asking because I want to make sure we don't have an unnecessary "mrccblocks" keyword argument since the whole block stuff is pretty specific to ORCA. If everything can be specified as a key-value pair, then we really only need to have the MRCC calculator take a set of **kwargs that we use as-is without having separate mrccinput and mrccblocks parameters.

If we do need both mrccinput and mrccblocks, it is worth clarifying the docstring for **kwargs below because it's unclear to the user that they need to be passing in an mrccinput and mrccblocks. Naively, one would think you could do MRCC(calc="PBE") based on the docstring, which isn't actually possible.

quacc/src/quacc/calculators/mrcc/mrcc.py

Lines 192 to 205 in 483c9ea

	def __init__(
	self, *, profile: MrccProfile = None, directory: str | Path = ".", **kwargs
	) -> None:
	"""
	Construct MRCC-calculator object.
	Parameters
	----------
	profile: MrccProfile
	The MRCC profile to use.
	directory: str
	The directory in which to run the calculation.
	**kwargs
	The parameters for the MRCC calculation.

Let's sort this one out over Zoom.

[Andrew-S-Rosen]

---

Maybe not needed if we refactor:

quacc/src/quacc/calculators/mrcc/mrcc.py

Lines 192 to 205 in 13dfb5c

	def __init__(
	self, *, profile: MrccProfile = None, directory: str | Path = ".", **kwargs
	) -> None:
	"""
	Construct MRCC-calculator object.
	Parameters
	----------
	profile: MrccProfile
	The MRCC profile to use.
	directory: str
	The directory in which to run the calculation.
	**kwargs
	The parameters for the MRCC calculation.

I think we should clarify the **kwargs docstring so that the user of MRCC knows what can/can't be taken. In other words, we should mention that it takes charge, mult, mrccinput, mrccblocks and then describe what the difference is between mrccinput and mrccblocks, including a minimal example like in ASE's ORCA class.

For the **kwargs in the function signature, I think we can also type hint that then as **kwargs: MRCCParamsInfo.

---

Finally, the following type hints don't exist:

quacc/src/quacc/calculators/mrcc/mrcc.py

Line 22 in 13dfb5c

from quacc.calculators.mrcc.io import EnergyInfo, ParamsInfo

I'm pretty sure it should be

from quacc.types import MRCCEnergyInfo, MRCCParamsInfo

and those hints should be used in the rest of the module.