A brief "hello"

[Stefan Kesselheim]

Hi Espresso-Devs,

it has been a while! The last time I was on the other side of the
Mailing List, and we had just started the implementation of the first
Python bits. I have had a few years in industry since, but now I'm back
in academia. I'm absolutely delighted that this has happened again. Now
I am at FZ Jülich at JSC working mostly on ML topics.

But, I have started using Espresso, again :-). Not really for
production, but as a reference to check other MD implementations to what
I expect them to do. I feel like a total Newbie but I hope that gets
better soon. I wanted to let you know that I am about to make my first
steps, in this case on Juwels-booster, the new machine @JSC with almost
4k A100 GPUs. If you are interested in benchmarking anything, I hope I
can be of help.

I had one problem: The name of the io subpackage (python) caused a name
clash with the native python package in my setup (python 3.8.5). This
resulted in a double error - the generate_code_info.py gave "Fatal
Python error: init_sys_streams: can't initialize sys standard streams"
and an error that points more towards the io problem I have not kept.
The problem was that in my setup, the generate_code_info.py would want
to import the native io package, but happens to import the espresso io
submodule because it is in the cwd.  Actually, I renamed the espresso io
submodule and everything worked. I don't feel that this is a great
solution as it breaks compatibility, therefor no patch and PR. Yet, I
wanted to let you know.

Cheers and see you soon

Stefan



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Forschungszentrum Juelich GmbH
52425 Juelich
Sitz der Gesellschaft: Juelich
Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Volker Rieke
Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender),
Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt
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