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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! :)



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 <> 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 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 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


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