[DFTB-Plus-User] Socket Interface

neoblako neoblako at fbb.msu.ru
Tue Apr 11 00:10:49 CEST 2017

Hello everybody,

I am trying to create a socket interface to control DFTB+ calculations. 
It is my first step in further socket-QMMM implementation.
Now I'm using a Python stub that acts as part of i-PI code: it can get 
client status, send 'POSDATA' message, but there are some troubles with 
sending cell data.
It sends cell as numpy.ndarray (i.e. connection.sendall(np.zeros((3,3), 
dtype=np.float32)) ), as i-PI does. But this way I receive nothing from 
DFTB+ client.
Input verbosity level is 4.
Could you tell me, what is wrong?

Best regards,
Maxim Malkov

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