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jparkhill / TensorMol

Tensorflow + Molecules = TensorMol
http://blogs.nd.edu/parkhillgroup
GNU General Public License v3.0
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bug in PeriodicForce #35

Open mkrompiec opened 5 years ago

mkrompiec commented 5 years ago

file TensorMol/ForceModifiers/Periodic.py line 400: return etore, ftore

should be changed to: if (DoForce): return etore, ftore else: return etore

jparkhill commented 5 years ago

Go ahead and submit a pull req. :)

jparkhill commented 5 years ago

Michał Please reach out to myself or @jordangarside to be added to the developers branch.

jordangarside commented 5 years ago

@mkrompiec We're working on dev branch on gitlab. Just shoot me an email with your email and I can add you (jordangarside@gmail.com) if you're interested. :)