New package: CompChem v1.0.0

[JuliaRegistrator]

• Registering package: CompChem
• Repository: https://github.com/vishnu2709/CompChem.jl
• Created by: @vishnu2709
• Version: v1.0.0
• Commit: 72c994e1227619c2cfb1fb924dc17f4096d69ecf
• Reviewed by: @vishnu2709
• Reference: Register package vishnu2709/CompChem.jl#2
• Description: Software package for computational chemistry calculations

[github-actions]

Hello, I am an automated registration bot. I help manage the registration process by checking your registration against a set of AutoMerge guidelines. If all these guidelines are met, this pull request will be merged automatically, completing your registration. It is strongly recommended to follow the guidelines, since otherwise the pull request needs to be manually reviewed and merged by a human.

1. New package registration

Please make sure that you have read the package naming guidelines.

2. AutoMerge Guidelines are all met! ✅

Your new package registration met all of the guidelines for auto-merging and is scheduled to be merged when the mandatory waiting period (3 days) has elapsed.

3. To pause or stop registration

If you want to prevent this pull request from being auto-merged, simply leave a comment. If you want to post a comment without blocking auto-merging, you must include the text [noblock] in your comment.

Tip: You can edit blocking comments to add [noblock] in order to unblock auto-merging.

[goerz]

Thank you for submitting your package! However, I would be concerned that the package name is far too general, at least given the current state of the project.

In any case, this would need a bit more documentation before registering. At the very least, that would be a description of the package's purpose and a small usage example in the README. An important part of packages in General is that any potential user can figure out what the package is about and how to get started with using it. That is really difficult when there is no documentation.

In the longer term, I definitely recommend setting up a Documenter-based documentation. Before a v1.0 release, or for smaller packages that can be effectively described entirely with their README, that's not a requirement, though.

But getting back to the scope of the package: "Computational Chemistry" is a very large field, and a package that encompasses the entire field is probably not manageable by a single person. I'm not saying there couldn't be a registered package CompChem, but it would probably have to be owned by an organization, be fairly mature with complete documentation, and have an active group of maintainers and contributors. If that's what you're aiming for this package to grow into, that's wonderful. But I'd say the registration is a bit premature in that case. A good option for growing your package before registering it in General is to use a LocalRegistry.

The alternative would be to find a more descriptive package name, for a narrower scope.

[vishnu2709]

@goerz Thank you for taking the time to give me detailed feedback, it is very appreciated. I will add more features and documentation to the package (and hopeful find some collaborators) and submit the package later when it is more useful to the community.