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choderalab / software-development

A primer on software development best practices for computational chemistry
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Cookiecutter for Computational Chemistry Python Packages #57

Closed Lnaden closed 6 years ago

Lnaden commented 6 years ago

I have created a Cookiecutter following the guidelines in this instructional that I would like to ask people to look over and comment on:

[Cookiecutter for Computational Chemistry Python Packages]https://github.com/choderalab/cookiecutter-python-comp-chem

People should be able to build their new packages from that template to create a skeletal structure, basic setup.py, CI testing (fix for #22), unit tests, documents, and GitHub hooks. This should also be a full fix for #54.

Feedback is welcome there and here!

cc @dgasmith @ctk3b

Lnaden commented 6 years ago

We should link the cookiecutter once it has some cleanup and maybe a better home.

davidlmobley commented 6 years ago

cc @bannanc

jchodera commented 6 years ago

This is a great idea!

jchodera commented 6 years ago

This was addressed by #58.