[DFTB-Plus-User] Socket Interface
Ben Hourahine
benjamin.hourahine at strath.ac.uk
Tue Apr 25 13:29:14 CEST 2017
Hello Maxim,
the i-PI code always assumes that it is a periodic geometry, so its
protocol needs to send something (even if the geometry is really a
cluster). In the case of the geometry being non-periodic, for the moment
you could enclose it in a periodic box with a large vacuum region.
In the longer term, we plan to offer other choices than the i-PI
protocol, which would include actual cluster geometries.
Regards
Ben
On 25/04/17 12:16, neoblako wrote:
> 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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>>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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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
>>
>> The University of Strathclyde is a charitable body,
>> registered in Scotland, number SC015263
>>
>>
>> _______________________________________________
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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
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
--
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
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263
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