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Re: [ESPResSo-users] what is the development status of the python interf
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From: |
Rudolf Weeber |
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Subject: |
Re: [ESPResSo-users] what is the development status of the python interface? |
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Date: |
Mon, 7 Sep 2015 14:10:05 +0200 |
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User-agent: |
Mutt/1.5.21 (2010-09-15) |
Hi Peter,
On Mon, Sep 07, 2015 at 01:37:21PM +0200, Peter Košovan wrote:
> I wanted to ask what was the status of the python interface. Is it alive
> and acitve? Is anyone actively using pypresso?
The interface is still in development.
The following is already there:
* Access to nearly all particle properties
* Non-bonded Lennard-Jones
* Nearly all bonded potentials
* Several electrostatics and magnetostatics methods
* LB (partial)
* Electrokinetcs (partial)
Important missing pieces are (among others):
* Cnstraints
* Observables and correlators
Also, a lot of tidying and documenting is still needed.
I'm currently preparing my first production simulation using Python.
At this stage, I'd not recommend this for people not actively participating in
the development of the interface, though.
Regards, Rudolf