Bug in specifying spline arguments for Xx-ELEMENT specifications.

Teoroo-CMC / CCS

Curvature Constrained Splines

GNU General Public License v3.0

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Bug in specifying spline arguments for Xx-ELEMENT specifications. #18

Closed ThijsSmolders closed 1 year ago

ThijsSmolders commented 1 year ago

input={ "General": { "interface": "CCS" }, "Twobody": { "Xx-Xx": { "Rcut": 6.0, "Resolution": 0.05, "Swtype": "rep" }, "Xx-O": { "Rcut": 6.0, "Resolution": 0.05, "Swtype": "sw" } } }

should overwrite repulsive settings for interactions between O and other elements, but it currently sets everything else to sw and removes the interactions with O.

ThijsSmolders commented 1 year ago

The internal functionality turned out to be correct, but was confusingly described in the output. This has now been improved.