|
|
|
| UKRmol-out | ukrmol-out | Re-engineering of the outer region programs in the UK molecular R-matrix suites in order to improve efficiency and increase the variety of targets and processes that can be studied. Part of UK-RAMP. |
| UKRMol-in | ukrmol-in | Re-engineering of the inner region programs in the UK molecular R-matrix suites in order to improve efficiency and increase the variety of targets and processes that can be studied. Part of UK-RAMP. |
| THOR QA development | thor | Development of the THOR CFD code |
| Thor 3D | thor3d | A parallel 3D CFD code |
| The Parallel Finite Element Library | parfel | |
| The Finite Element Library | felib | |
| Test Framework for CCP4 | ccp4-test-sys | Test framework and data for CCP4, for the use of external developers. |
| Template Project | template | Project to house templates used to build other projects |
| Software Engineering Support Programme | sesp | The Software Engineering Support Programme (SESP) is an EPSRC support activity to provide and encourage the use of up-to-date software engineering techniques and tools in software development within computational science and engineering. |
| SIC-LSD | sic-lsd | Development of the Self-Interaction-Corrected Local Spin Density (SIC-LSD) Approximation codes for correlated d- and f- electron systems. |
| Sheffield Advanced Code for MHD | sac | The Sheffield Advanced Code (SAC) is a novel fully non-linear MHD code, designed for simulations of linear and non-linear wave propagation in gravitationally strongly stratified magnetised plasma.
Ref. http://adsabs.harvard.edu/abs/2008A%26A...486..655S |
| QA mkmf | qamkmf | QA mkmf is a tool to produce shell scripts that can run some of the SESP QA tools given Fortran source files. Some of the existing tools can't sort out dependencies for themselves so this tool will do it for them. |
| Protein Information Management System | pims | PiMS is a laboratory information management system for use in protein production laboratories; to manage the stages from the selected target protein to the production of soluble protein.
For more information see http://www.pims-lims.org |
| PiMS Documentation | pims-docs | User documentation for PiMS, and other published material about PiMS. |
| PDE-MIN | pde-min | Our project is to provide software to solve the
problem of minimizing a given functional where
the functions involved are required to satisfy
one or more linear or nonlinear (partial) differential
equations and other subsidiary constraints. |
| NAGWare | nagware | NAGWare is a set of software engineering tools for processing and analysing Fortran 77 and Fortran 95 programs. |
| MultiNest | multinest | MultiNest is a Bayesian inference tool for efficient Bayesian analysis of highly complex probability distributions. |
| MrBUMP - Automated Molecular Replacement | mrbump | MrBUMP is an automation framework for carrying out the molecular replacement step in protein structure solution from crystallographic X-ray experimental data. |
| Moldy | moldy | Moldy is a general purpose molecular dynamics simulation code based on pair potentials. The aims are simplicity, ease of use and extensibility. |
| LSIC-KKR-CPA | lsic-kkr | This program package is a KKR-CPA multiple-scattering code. The combination of the coherent potential approximation (CPA) and the local self-interaction correction (LSIC) allows the application to correlated disordered systems including disorder. |
| Lithium Battery Materials | arrouvel | There is an increased demand to improve the capacity of Li ion battery especially for the automotive industry. We are applying new techniques to extract and predict properties of new materials. |
| Lare3d 3D MHD code | lare3d | Lare3d is a Lagrangian-remap code for solving the non-linear MHD equations in three spatial dimensions |
| Lare2d 2D MHD code | lare2d | Lare2d is a Lagrangian-remap code for solving the non-linear MHD equations in two spatial dimensions |
| KKR-Forum | kkr-forum | The KKR-Forum provides a space for discussions on the KKR multiple scattering method. It is aimed at the exchange of experiences, benchmark results, etc. |
| Graeme's Test Project | gwtest | Not at all interesting - this is a test project for me to break before importing xia2. |
| GENIUS | genius | The way blood flows through the brain is different for every person. To help treat conditions such as aneurysms, providing clinicians with simulated data such as blood pressure throughout the brain is invaluable, resulting in better patient management. |
| GAMESS-UK | gamess-uk | GAMESS-UK is the general purpose ab initio molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations. |
| GALAHAD | galahad | GALAHAD is a thread-safe library of Fortran 95 packages for solving
nonlinear optimization problems. |
| FLAME Framework | xagents | FLAME: This project collects together code for an x-agent modelling framework.
The main section is the development of a parser to parse XMML to C. The C code created is also available. |
| ExtendNMR - NMR software pipeline | extend-nmr | An integrated software pipeline for macromolecular NMR spectroscopy, from acquisition, data analysis, structure determination, and validation, to deposition. It contains established programs with a shared front end, linked through the CCPN data standard. |
| Euram | euram | Euram is an agile process aimed to manage large software development projects, with distributed teams, using practices and tools able to manage the various phases of the development and the overall development process itself. |
| EURACE-AFM | euraceafm | Artificial Financial Market for EURACE. |
| EURACE | eurace | This project will develop artificial economic models for the EURACE project to be run using the FLAME framework. |
| EPOCH:Extendable PIC Open Collaboration | epoch | EPOCH is the Extendable PIC Open Collaboration project to develop a UK community advance relativistic EM PIC code. The core algorithm is based on the particle pusher and field update from Hartmut Ruhl's PSC code. |
| DL_POLY | dl-poly | DL_POLY is a general purpose molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov. The package is the property of Science and Technology Facilities Council. |
| DL_MONTE | dlmonte | Monte Carlo simulation of condensed phases. |
| DL-FIND | dl-find | DL-FIND is a modern, flexible geometry optimiser to be included in or interfaced to quantum chemistry software. Minimisation, transition state search as well as path-searching methods like the nudged elastic band method are available. |
| DL_CG | dlcoarse | Coarse grained dynamics |
| DFT repository | libdftr | The DFT repository is a module that offers the widest possible range of electron density functionals. Additional functions are offered to manage and query a functional. |
| DCSE-PRMAT/PFARM | prmat-dcse | The Daresbury/Belfast parallel electron-atom scattering package for many-electron atoms and ions, currently undergoing a major upgrade as part of a HECToR DCSE project |
| CRYSTAL | crystal | The CRYSTAL Code |
| ChemShell | chemsh | ChemShell is a computational chemistry environment, based on the Tcl interpreter. While it supports standard quantum chemical or force field calculations, its main strength lies in hybrid QM/MM calculations. |
| CcpNmr web applications | ccpnmrweb | This project deals with web applications related to CCPN. It contains the web interface code for the FormatConverter, and the ACPYPI software for automatic generation of topology files for small ligands. |
| CCPN ChemComp resource | ccpn-chemcomp | This repository contains chemical component (ChemComp) XML files for the CCPN 2.0 (and higher) framework. These files are based on the remediated wwPDB database, and are maintained by the PDBe group at the EBI. |
| CCPForge | ccpforge | CCPForge is a collaborative software development environment tool for the Collaborative Computational Projects. This project tracks the development and maintenance of the CCPForge service. |
| CCP6 test | ccp6test | CCP6 test blah blah blah blah blah blah |
| CCP4 Gui Project | ccp4i2 | CCP4 (macromolecular crystallography) GUI |
| Catalytic Combustion Model | singch | Modelling combustion in a single catalytic channel. Code written in Fortran. |
| CASTEP | castep | UK Academic distribution of plane-wave pseudopotential code CASTEP |
| Buildbot UI | bbotui | Provides an accessible user interface to configuring Buildbot Master/slaves. The long term goal would be to front a buildbot hosting service where users can configure/monitor/manage buildbot instances. |
|
To search for projects, please enter the criteria in the text box and press "Search" to get the results
