[DFTB-Plus-User] Socket Interface

[neoblako]

On 11.04.2017 12:51, Ben Hourahine wrote:
> 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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> 
> --
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
>             107 Rottenrow, Glasgow G4 0NG, UK.
>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
> 
> 2013/14 THE Awards Entrepreneurial University of the Year
>       2012/13 THE Awards UK University of the Year
> 
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> 
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Dear Ben,

Thank your for your advice, this stub looks just what I need. However, I 
didn't get, how to use it with non-periodic geometry. According to 
autotest stub, in case of C geometry lattice vectors are None, but 
sockets can't send None. I've tried to send zeros, empty string etc. 
instead of cell and inverse cell, but it doesn't work.
I'm pretty sure, that answer is obvious, but anyway, I cant't deal with 
it.

Best regards,
Maxim Malkov