[DFTB-Plus-User] Socket Interface

[Ben Hourahine]

Hello Maxim,

there are python driver stubs in the autotests, look for prerun.py in the

autotest/sockets/diamond
autotest/sockets/H2O

directories for ip-address and unix file based control along with the
associated dftb_in.hsd files. These match the the relevant parts of the
i-PI protocol, so might be of use.

Regards

Ben

On 10/04/17 23:10, neoblako wrote:
> 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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