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choderalab / software-development

A primer on software development best practices for computational chemistry
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Change CI examples when we have a good boiler-plate to point to #22

Open Lnaden opened 7 years ago

Lnaden commented 7 years ago

Once we have a HelloWorld boiler plate to work with, we should change the CI examples to point at it for a better "Learn by copying this" example

jchodera commented 7 years ago

I'll try to get that set up this weekend in http://github.com/omnia-md/basic-python-project-example or similar.

jchodera commented 7 years ago

See also #30

coleslaw481 commented 6 years ago

Hi, Please feel free to ignore this comment, but at D3R we really like using cookiecutter (https://github.com/audreyr/cookiecutter) to setup new Python source trees and to setup our own templates.

chris

davidlmobley commented 6 years ago

MolSSI has an example which covers quite a lot I think; @bannanc could probably point us to it.

jchodera commented 6 years ago

I love the cookiecutter idea!

Lnaden commented 6 years ago

We've also seen the suggestion to use Cookiecutter before, I think it is really something we should look into

bannanc commented 6 years ago

I'll try to get that set up this weekend in http://github.com/omnia-md/basic-python-project-example or similar.

@jchodera 404 error here...

I didn't look closely at the cookie cutter example yet, but MolSSI has a simple python template repository https://github.com/MolSSI/python_template

I implemented in a dummy repository with notes for myself (and anyone else) with how to actually setup each step https://github.com/bannanc/shapes

bannanc commented 6 years ago

Updating - I'm looking more closely at cookiecutter and it seems much more robust