Search Results for "state-thread"

We are proud to introduce version 5 of CAMPARI. We have added a number of new features, most notably a Python interface for interpreting user-supplied code (with the help of ForPy), a novel trajectory storage standard (with the help of libpqxx/PostgreSQL), and a module for performing transition path theory. Naturally, CAMPARI continues to provide the reference implementation of the ABSINTH force field paradigm and implicit solvation model. CAMPARI is a joint package for performing and...

The NSCL Data Acquisition system is a general purpose nuclear physics data acquisition system in use at several university labs and, of course, the National Superconducting Cyclotron Laboratory at Michigan State University. The development of the NSCLDAQ is currently funded by DOE grant DE-SC0000661 Note that as of July, 2023 all development and release packages will be hosted at https://github.com/FRIBDAQ/NSCLDAQ

Ground state and dynamics of a Matrix Product Operator

...Disctretization leads to generalized eigenvalue problem, which is solved by procedures from LAPACK libraries. The program is implemented in C++, it runs as a single thread. The implemented algorithm is described in the following papers: 1. Z. Romanowski, "Adaptive solver of a Kohn-Sham equation for an atom", Modelling Simul. Mater. Sci. Eng. vol. 17, 045001 (2009) 2. Z. Romanowski, "Application of h-adaptive, high order finite element method to solve radial Schrödinger equation", Molecular Physics, vol. 107, pp. 1339-1348 (2009). ...

...Harvey and was developed with support from the U.S. DOE, Ballard, and Queen's University. Derivative works of FAST-FC include FC-APOLLO which is a forked branch of this project intended to capture the code state at the exit of the funded DOE project. FAST-FC is the open and active community branch. FAST-FC is developed and maintained by the original creator and developer, David B. Harvey. Features of FAST-fc include transport of gases and liquids, multi-step reaction kinetics, transient and steady state operation for performance and durability, and scalable dimensionality from 1D - 3D domains. ...

This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.

We've moved to https://github.com/tjod/gMol/wiki gMol is an interactive visualization system used to display and manipulate 3-dimensional models of scientific data, such as molecular structures and surfaces. It contains both OpenGL and web browser widgets that enable flexible user interfaces.

Educational software for studying quantum mechanics. This is the 3rd incarnation of QUANTX software created for Physics Department of Novosibirsk State University. The first version of this software was used in 1985-1991, and the second one was in use since 1991 till 2011. This 3rd version should be useful for universities of Russia and CIS. Translation into English is underway.

namespace ewalena is a set of tools for state space calculations in quantum mechanical problems.

clupan is a tool for performing the cluster expansion and several Monte Carlo simulations in multicomponent alloys. clupan can be used for predicting ground state structures and evaluating phase diagrams on the basis of results of DFT calculations.

OpenPIV is an initiative of scientists to develop a software, algorithms and methods for the state-of-the-art experimental tool of Particle Image Velocimetry (PIV) which are free, open source, and easy to operate.

CT8K is an experimental quantum chemistry program intended to bring state of the art methods to the desktop PC