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RMeli / irc

Transfrormation between Cartesian coordinates and redundant internal coordinates
MIT License
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Linear angles #26

Closed peterbygrave closed 5 years ago

peterbygrave commented 6 years ago

This pull requests add linear angles to the IRC library.

There are numerical tests of Wilson matrix. It also successfully work in our code. User defined angles in myangles is checked in case they are linear and added appropriately.

If this is approved, I will follow the same layout for improper dihedrals (out-of-plane bends).

RMeli commented 6 years ago

Travis-CI does not work (I'm trying to fix it on another branch), but this branch passes all the tests. I'll do a quick code review tomorrow and merge the branch if it's ready.