Lspooky's Projects

lspooky/CP2K-CUDA

A CUDA enabled version of CP2K
  • Epel for CentOS 7 : x86_64

lspooky/openMX

OpenMX (Open source package for Material eXplorer) is a software package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic localized basis functions.

lspooky/ELK

An all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. Written originally at Karl-Franzens-Universit├Ąt Graz as a milestone of the EXCITING EU Research and Training Network, the code is designed to be as simple as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably. The code is freely available under the GNU General Public License.
  • Epel for CentOS 6 : i386, x86_64
  • Epel for CentOS 7 : x86_64

lspooky/avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture.

lspooky/ghemical

Ghemical is a computational chemistry application. Ghemical is written in C++. It has a graphical user interface (in fact, a couple of them), and it supports both quantum-mechanics (semi-empirical and ab initio) models and molecular mechanics models (there is an experimental Tripos 5.2-like force field for organic molecules). Also a tool for reduced protein models is included. Geometry optimization, molecular dynamics and a large set of visualization tools are currently available.
  • Epel for CentOS 6 : i386, x86_64

lspooky/NWChem

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)
  • Epel for CentOS 6 : i386, x86_64
  • Epel for CentOS 7 : x86_64

lspooky/COPR-Test-Project

A dummy project to test COPR
  • Epel for CentOS 6 : i386, x86_64
  • Epel for CentOS 7 : x86_64