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Python energy landscape explorer
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Add more cpp tests for harmonic potential #105

Closed kjs73 closed 9 years ago

kjs73 commented 9 years ago

Mostly adds some tests. Also replaces some explicit for loops by pele::dot function.

coveralls commented 9 years ago

Coverage Status

Coverage increased (+0.26%) when pulling 0d6968456528314914b934173e3df8f0bab0f0a5 on kjs73:harmonic into 3de3401ee38cafbc9bbb166c0baf75e6ccb7656f on pele-python:master.

kjs73 commented 9 years ago

Just to be sure: Is it intended that some of the harmonics here compute the actual gradient and others -g/r?

coveralls commented 9 years ago

Coverage Status

Coverage increased (+0.27%) when pulling d6f8cba6804bddb8641dde2fb8fa4d597a21665b on kjs73:harmonic into 3de3401ee38cafbc9bbb166c0baf75e6ccb7656f on pele-python:master.

js850 commented 9 years ago

Just to be sure: Is it intended that some of the harmonics here compute the actual gradient and others -g/r?

I don't understand what you mean. In the pair interaction formulation, the interaction classes define a function energy_gradient which should return g/r. A BasePotential class of course needs to compute the actual gradient.

kjs73 commented 9 years ago

Great, thank you for the explanation.

coveralls commented 9 years ago

Coverage Status

Coverage increased (+0.45%) when pulling 001a7149e927a241ab8d8df3c094cdca53ccc464 on kjs73:harmonic into 3de3401ee38cafbc9bbb166c0baf75e6ccb7656f on pele-python:master.

kjs73 commented 9 years ago

OK, I think that is as good (or bad) as it gets for now.

js850 commented 9 years ago

thanks. I'll merge it then.