Closed cengc13 closed 3 years ago
Hello!
Thanks for pointing this out, it seems two setup calls were missing in pynnp and the python example scripts. I added them in the latest commit, so it should work now, please have a try!
Best, Andreas
It works now. Thanks for you quick fix.
Best, Cheng
Hi,
I came across an error while running the example in the folder n2p2/examples/pynnp/symfunc-only, please see below for the error. I am using gcc 9.3.0 and python 3.8.5.
Also, I wonder how I can get the derivatives? setting
m.calculateSymmetryFunctionGroups(s, True)
gives me the errorArithmeticError: ERROR: Number of symmetry function derivatives unset, cannot allocate.
Any help would be very appreciated.Thank you.