Becksteinlab / GromacsWrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).

Home Page:https://gromacswrapper.readthedocs.org

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numpy.isnan raises TypeError for atom types

mohebifar opened this issue · comments

Numpy raises a TypeError when it doing an isnan test on string values such as atom types. (itp.py#411)

TypeError: ufunc 'isnan' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''