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Re: [ESPResSo-users] what is the development status of the python interf

From: Peter Košovan
Subject: Re: [ESPResSo-users] what is the development status of the python interface?
Date: Mon, 7 Sep 2015 14:56:59 +0200

Hi Rudolf,

thanks for your response. In this case, at least for now I stick to the tcl interface.

However, I thought it should not be a problem to call the commands that are not available from pytho using:
es._espressoHandle.Tcl_Eval("thermostat langevin 1. 1.")

However, this call produces the error that I mention in the previous mail.



P.S.: if we meet at the Espresso workshop, it would be great if we could discuss the python stuff.

On Mon, Sep 7, 2015 at 2:10 PM, Rudolf Weeber <address@hidden> wrote:
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

Dr. Peter Košovan

Department of Physical and Macromolecular Chemistry
Faculty of Science, Charles University in Prague, Czech Republic

Katedra fyzikální a makromolekulární chemie
Přírodovědecká fakulta Univerzity Karlovy v Praze
Tel. +420221951290
Fax +420224919752

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