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Re: A brief "hello"


From: Kai Szuttor
Subject: Re: A brief "hello"
Date: Thu, 26 Nov 2020 16:34:51 +0100

Hi Stefan,

nice to have you back! :)


Best,

Kai

Kai Szuttor
Institute for Computational Physics
Universit├Ąt Stuttgart
Allmandring 3
Room 1.084
70569 Stuttgart, Germany
Phone: +49 711 685-67707

On 26. Nov 2020, at 12:09, Stefan Kesselheim <s.kesselheim@fz-juelich.de> wrote:

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 J├╝lich 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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