NWChem is an electronic structure package that features MC-SCF, MPn, CC, CI, and DFT methods. Properties, solvation models, QM/MM, and MD simulations are also possible.
News: all of the few remaining calls to scipy have been replaced with calls to numpy. Versions 0.1.8 and above do not require scipy as a dependency. Introduction This library provides Python functions for agglomerative clustering. Its features include * generating hierarchical clusters from distance matrices * computing distance matrices from observation vectors * computing statistics on clusters * cutting linkages to generate flat clusters * and visualizing clusters with dendrograms. The interface is very similar to MATLAB's Statistics Toolbox API to make code easier to port from MATLAB to Python/Numpy. The core implementation of this library is in C for efficiency.
The Large Synoptic Survey Telescope (LSST) is a project to build an 8.4m telescope at Cerro Pachon, Chile and survey the entire sky every three days starting around 2014. The scientific goals of the project range from characterizing the population of largish asteroids which are in orbits that could hit the Earth to understanding the nature of the dark energy that is causing the Universe's expansion to accelerate. The application codes, which handle the images coming from the telescope and generate catalogs of astronomical sources, are being implemented in C++, exported to python using swig. The pipeline processing framework allows these python modules to be connected together to process data in a parallel environment.
Ack. Ppython requires worker threads on each cluster node. I want an ssh private key (no p/w) solution. 1) Start parallel python execution server on all your remote computational nodes:
You Want The Func ¶ * Have you ever tried to command or query a large number of systems with SSH? Have you wanted a better way? * Have you wanted a way to audit all of your remote commands on all of your systems? * Tired of writing shell scripts and parsing command output? * Are you fed up with CIM, WBEM, and complicated communication systems that prevent you from doing /real/ work? * Well have we got a solution for you. It's Func.
Disco is an open-source implementation of the Map-Reduce framework for distributed computing. As the original framework, Disco supports parallel computations over large data sets on unreliable cluster of computers.
This library provides Python functions for agglomerative clustering. Its features include * generating hierarchical clusters from distance matrices * computing distance matrices from observation vectors * computing statistics on clusters *