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[ESPResSo-users] Features not part of Espresso 4.0


From: Rudolf Weeber
Subject: [ESPResSo-users] Features not part of Espresso 4.0
Date: Wed, 4 Oct 2017 11:40:48 +0200
User-agent: Mutt/1.5.24 (2015-08-30)

Dear ESPResSo users,

As many of you know already, the upcoming ESPResSo 4.0 release will be entirely 
based on a Python interface. The TCL interface will no longer be supported and 
no further updates will be made to the tcl-based version of ESPResSo.

There are Python bindings for nearly all methods and features in ESPResSo, but 
there are some exceptions, we would like to discuss with the user community. If 
you are using any of the features listed below and would like to see them 
included, please let us know.
Please note that the developer resources of the core team are limited. 
Therefore, if you need a feature to be included, please consider committing 
some time for development, documentation and testing.


The following features will likely not be part of the ESPResSo 4.0 release, but 
support is expected to be re-added in a subsequent release.
* Generalized hybrid Monte Carlo thermostat
* Virtual sites located at the center of mass of a group of particles
* Metadynamics, umbrella sampling and parallel tempering
* Non-equilibrium molecular dynamics (shear boundary conditions implemented by 
moving slabs of particles at the boundaries)
* The memd/meggs electrostatic solver
* The com_force featue
* The Chan Shen lattice Boltzman extension

We plan to permanently remove the following functionality:
* Blockfile support, which is replaced by support for the h5md format as well 
as checkpointing based on the pickle python module.
* vmd online visualization: Espresso now offers an OpenGl based and a Mayavi 
based online visualizer. It can also still write vtf and h5md files which can 
be loaded into vmd.
* Some of the convienice functions for particle creation such as salt and 
counterions, as these can be replaced by a very few linews of Python in the 
simulation script.
* The lj_angle and angledist (not-qutie)-pair potentials
* The following analysis methods that neither have test cases nor 
documentation, so it is unknown, what they do and whether they are correct
  diffusion_profile, cwvac, p_isnt, ..._mol, cel_gpb, dipmom_normal, MSd, 
angularmomentum, cluster_size_dist, mol, lipid_orient_order, get_lipid_oriends, 
current, wall_stuff
* Analysis routines that seem to be specific to single research projects
  necklace, bilayer, modes2d

Regards, Rudolf
-- 
Dr. Rudolf Weeber
Institute for Computational Physics
Universit├Ąt Stuttgart
Allmandring 3
70569 Stuttgart
Germany
Phone: +49(0)711/685-67717
Email: address@hidden
http://www.icp.uni-stuttgart.de/~icp/Rudolf_Weeber


----- End forwarded message -----

-- 
Dr. Rudolf Weeber
Institute for Computational Physics
Universit├Ąt Stuttgart
Allmandring 3
70569 Stuttgart
Germany
Phone: +49(0)711/685-67717
Email: address@hidden
http://www.icp.uni-stuttgart.de/~icp/Rudolf_Weeber




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