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lumol-org / lumol

Universal extensible molecular simulation engine
http://lumol.org/
BSD 3-Clause "New" or "Revised" License
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Add mie #235

Closed g-bauer closed 6 years ago

g-bauer commented 6 years ago

This PR adds the Mie potential. Based on this PR, I'll finish the tutorial on how to add pair potentials to Lumol.

I created separate files for the input file tests - makes searching things a lot easier. Hope that's ok.

g-bauer commented 6 years ago

I hope the changes are readable. I added some changes while rebasing and now they are not shown as changes (the try_extract stuff).

g-bauer commented 6 years ago

Thanks for the merge! I hope I can finish the tutorial soon.