Dear All, On Fri, Nov 20, 2015 at 5:17 AM, Graham Inggs <gin...@debian.org> wrote: > retitle 790803 amp -- atomistic machine-learning potentials > owner 790803 gin...@debian.org > thanks > > Upstream have relaunched Neural as Amp. > > * Package name : amp > Version : 0.3 > Upstream Author : Andrew Peterson, Alireza Khorshidi > * URL : https://bitbucket.org/andrewpeterson/amp > * License : GPL-3.0+ > Programming Lang: Python > Description : Atomistic Machine-learning Potentials > Amp is an open-source package designed to easily bring machine-learning to > atomistic calculations. This allows one to predict (or really, interpolate) > calculations on the potential energy surface, by first building up a > regression representation of a “train set” of atomic images. Amp calculator > works by first learning from any other calculator (usually quantum > mechanical calculations) that can provide energy and forces as a function of > atomic coordinates. In theory, these predictions can take place with > arbitrary accuracy approaching that of the original calculator. > . > Amp is designed to integrate closely with the Atomic Simulation Environment > (ASE). As such, the interface is in pure python, although several > compute-heavy parts of the underlying codes also have fortran versions to > accelerate the calculations. The close integration with ASE means that any > calculator that works with ASE - including EMT, GPAW, DACAPO, VASP, NWChem, > and Gaussian - can easily be used as the parent method. > > I intend maintaining this package as part of the DebiChem team. > > I found there was a packaged named amp in Debian circa 2000; the Audio MPEG > Player in non-free, but I don't believe this is a problem. >
I am interested in participating in the packaging of amp. I recently joined Prof. Peterson's group as postdoctoral research associate at Brown, and thus I will be involved in amp (use/development). I would be glad if you let me know how I can help you with. Regards, -- Muammar El Khatib. Linux user: 403107. GPG Key = 71246E4A. http://muammar.me | http://proyectociencia.org ,''`. : :' : `. `' `-