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ContactEngineering / Adhesion

Cohesive zone models and intermolecular interactions for contact calculations
https://contactengineering.github.io/Adhesion/
MIT License
5 stars 2 forks source link

Simple coulombic interaction #83

Closed sitangshugk95 closed 1 year ago

sitangshugk95 commented 1 year ago

Incomplete, WIP. Don't merge yet

sitangshugk95 commented 1 year ago

@sannant Please review this PR and merge if it looks correct. We can also discuss.

The next step would probably be to build a file that superimposes two interactions and returns an equivalent interaction that can be passed as an argument to make_system.

P.S. This is my first ever PR - is this the correct way to write new interactions/files and submit PRs?

sannant commented 1 year ago

Can you please write one or a few tests asserting the code functionality at least ?

At least like what I do here: https://github.com/ContactEngineering/Adhesion/blob/41fd4e8390d7c5f240a7f25c901516d2636aae47/test/Interactions/test_interactions.py#L1072

If there is reference data in the paper or an analytic solution allowing to test the accuracy that would be perfect.

sannant commented 1 year ago

Can you actually see the test results or do we need to give you some privileges for that ? Do you know how to implement the flake8 conventions ? Do you know how to run tests locally ?

There are very convenient ways to take care of that in PyCharm

sannant commented 1 year ago

In future, please follow our contributing guidelines concerning the commit names.

https://contactengineering.github.io/SurfaceTopography/contributing.html

sannant commented 1 year ago

Did you accidentally add all these notebooks ?

Or what is their purpose ?

sannant commented 1 year ago

And please make sure the tests pass before asking for a review.

Let us know if you need help to understand how to make these tests work

sitangshugk95 commented 1 year ago

And please make sure the tests pass before asking for a review.

Let us know if you need help to understand how to make these tests work

Yes, it would be helpful to know how to run the tests locally (instead of pushing it every time), and if there are any tests that are non-mandatory, or if ALL tests need to pass. Let me know if this would be more convenient on zoom, and I can email and coordinate with you.

sitangshugk95 commented 1 year ago

I have debugged all remaining issues, and 10 out of the 11 tests were successful. However, the "Publish source package and wheel/build" test is failing, and I am not being able to understand what might be causing this and how to fix it. Screenshot from 2023-04-12 12-03-20 I do not know if it has to do something with permissions (line 9: fatal: unable to access 'https://github.com/ContactEngineering/Adhesion.git/': The requested URL returned error: 403). Could either of you help me out with this one @sannant @pastewka ?

pastewka commented 1 year ago

Thanks for your contribution @sitangshugk95 - I'm merging and will figure out problems in amster branch