register QMzyme

[hklem]

QMzyme is a Python toolkit to facilitate (quantum mechanical) QM-based enzyme model generation and validation.

[hklem]

@MDAnalysis/mdakits-reviewers, ready for review

[orbeckst]

Thank you for submitting your MDAKit. Apologies for the long delay with the review.

Your meta data file already looks pretty good. Can you try changing the src_install section to just be the pip-install so that all packages are installed in the same testing environment? Otherwise I have only minor suggestions.

Please don't hesitate to ping me with @orbeckst for a re-review.

[orbeckst]

I'd remove the comment and replace it with something meaningful to you, e.g.

Suggested change

	# TEMPLATE MDAKit file
	# --------------------
	#
	# Please replace ALL entries with appropriate content for YOUR MDAKit.
	# Below we use the placeholder GH_HOST_ACCOUNT for the GitHub account where
	# the source code repository is held, typically your username or the
	# organization that you're part off.
	# MYPROJECT is the name of your project (the repository name and here
	# we assume that this is also the PyPi/conda package name) whereas
	# MYPACKAGE is how you import it in python.
	#
	# See https://mdakits.mdanalysis.org/add.html for more information.
	#
	# QMzyme MDAKit
	# -------------
	#

[orbeckst]

Try just pip-installing and let the MDAKit testing environment set up the conda-forge environment

Suggested change

	- conda create -n qmzyme -y python=3.11
	- conda activate qmzyme

This is important so that the correct MDAnalysis versions are installed.

It's also better to not prescribe the installed Python version (especially since your package handles Python ≥3.11)

[orbeckst]

I was wondering why you didn't need the git clone latest until I noticed that you're git cloneing your repo for installing the test deps.

[orbeckst]

Comment out and update the metadata with a new PR once you have a publication.