Presence of "mini.nw" in reference_data/basis_sets/default slightly impedes development
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- Dominant language
- C++
- Stars
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- Avg merge
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Description
With the file reference_data/basis_sets/default/mini.nw present, it makes it a tad bit harder to do development if only the sto-3g basis set is used in the master branch. With the file present, the resulting development workflow of generate_basis.py results in the mini basis set being generated, which leads to extra cleaning of the mini basis set files that are generated.
My suggestion is to either add the mini basis set data to the master branch, or to remove mini.nw to prevent generating the basis set files. What do you all think?
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with reference_data/basis_sets/default/mini.nw and generate_basis.py, then inspect how the master branch handles the sto-3g and mini basis sets. Confirm whether mini data is intended to be present; done means the chosen repository state no longer causes unwanted mini basis set files during development.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- build-system, data
- Issue type
- Refactor
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 48/100