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geem-lab / pnictogen

⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
https://pypi.org/project/pnictogen/
MIT License
18 stars 4 forks source link

How to store templates? #4

Closed schneiderfelipe closed 5 years ago

schneiderfelipe commented 6 years ago

Templates in examples/templates might be too complex. My plan is to create some kind of repository (https://github.com/dudektria/pnictogen-templates) of complex, specific templates and restrict the examples in examples/templates to simple tests.

berquist commented 6 years ago

In principle this is a good idea. It may depend partially on whether or not you want to test all templates. From experience, testing data that lives outside the repository is more difficult. It is probably also more important once the number of templates grows.

Do you have a lot of complex templates already that you can populate the second repository with?

schneiderfelipe commented 5 years ago

I'm thinking about testing based on features, but not templates. What do you think?

Yes, I have some complex templates already, but not many.

schneiderfelipe commented 5 years ago

I opted to keep all templates within this repository, in a single directory (/repo) (f63009d7e2f29f8965e656c861793cf995f177ee).

I'm closing this now, but feel free to reopen it if needed.