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| WAVR4 | wavr4 | Code for the calculation of spectra of floppy tetratomic molecules, such as H2O2 |
| Wannier states for optical lattices | mlgws | We provide software that given the Fourier representation of a periodic potential in one, two or three dimensions, will calculate (a) the band structure (b) the maximally localised generalised Wannier states (c) the parameters of the Hubbard models expressed in terms of these states. The software runs within MATLAB.
The software is being developed in the group of Prof. Dieter Jaksch at the University in Oxford. |
| 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 Parallel Finite Element Library is a library of programs and subroutine for developing finite element based applications. |
| The Finite Element Library | felib | The Finite Element Library is a collection of programs and subroutines for prototyping finite element based applications. |
| Test Framework for CCP4 | ccp4-test-sys | Test framework and data for CCP4, for the use of external developers. |
| Tensor Network Theory Library | tntlibrary | The Tensor Network Theory (TNT) library contains optimised tensor operations for use in TNT-based algorithms for the simulation of strongly correlated quantum systems. |
| 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. |
| SkyNet | skynet | SkyNet is an efficient and robust neural network training code for machine learning. It is able to train large and deep feed-forward neural networks, including autoencoders, for use in a wide range of supervised and unsupervised learning applications, such as regression, classification, density estimation, clustering and dimensionality reduction. SkyNet is implemented in C/C++ and fully parallelised using MPI. |
| 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 |
| QSGW | qsgw | Quasi-particle self-consistent GW |
| 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. |
| pyHAWKS | pyhawks | A suite of programs for accessing the HITTAN molecular database, uploading to a MySQL database, and online tools for searching it. |
| POLYATOMICS | polyatomics | Code for the calculation of rovibrational spectra of polyatomic molecules with up to 10 atoms |
| 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. |
| MagresView | magresview | MagresView is an HTML tool, embedding the JMol Java applet side by side with a Javascript parsing and data processing structure, aimed at providing easy and intuitive visualization of NMR parameters stored in the new MAGRES format, as well as building input files for NMR simulation software such as SPINEVOLUTION or Simpson. The HTML page is accompanied by a Python script required for the latter function. |
| 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. |
| LB3D | lb3d | Lattice Boltzman Simulation |
| 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. |
| Image Quantification Algorithms | iqa | This project brings together image quantification algorithms developed by under CCPi. It provides a place for code development, algorithm documentation and file releases. The main output of the project will be plug ins for existing visualisation tools, in particular VolView and ultimately Avizo. |
| HSL Mathematical Software Library | hsl | The HSL Mathematical Software Library specialises in sparse linear and eigensolvers. It also includes a large number of auxilary routines. |
| Hot electron generation | ubuntu | The aim of my project is generating hot electrons using ultra intense laser system. Measuring their energy and understanding accelaration mechanism for the electrons. In our experimental results show that hot electrons accelarate in a ion channel due to having so high temperature. To simulate this idea , I need to use 2D pic codes. |
| 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. |
| Forward Flux Sampling | ffs | Parallel implementation of forward flux sampling |
| FLAME-II | flame | This project holds code, documentation for re-engineering of FLAME and will be used for future development and maintenance. |
| 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. |
| FLAME Dashboard | flame_dashboard | A dashboard GUI to edit, run and analyse FLAME models |
| 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. |
| DVR3D | dvr3d | Codes for calculating rovibrational spectra for triatomic molecules |
| DL_POLY Classic | dl_poly_classic | DL_POLY Classic is a freely available molecular dynamics program developed from the DL_POLY_2 package. |
| DL_POLY | dl-poly | DL_POLY_4 is general purpose serial and parallel molecular dynamics simulation software developed at Daresbury Laboratory by I.T. Todorov. The software is the property of the Science & Technology Facilities Council (STFC). |
| DL_MONTE | dlmonte | Monte Carlo simulation of condensed phases. |
| DL_MESO | dl_meso | DL_MESO is a general purpose mesoscopic modelling package developed at Daresbury Laboratory for CCP5 by M. A. Seaton. The software is the property of the Science & Technology Facilities Council (STFC). |
| DL-FIND | dl-find | DL-FIND is a modern, flexible geometry optimiser to be included in or interfaced to quantum chemistry software. Algorithms include minimisation, transition state search, reaction path optimisation (NEB), conical intersection optimisation and population-based optimisation (genetic algorithm, stochastic search). |
| DL_CG | dlcoarse | Coarse grained dynamics |
| DiGS - Distributed Grid Storage | digs | DiGS is a distributed-data management system that combines commodity storage resources — such as file servers and SRM resources — into a large-scale, unified file repository, which is presented to the end-user through an easy-to-use, lightweight client toolkit.
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| DiffractionImage | diff_image | Software for viewing diffraction images |
| DIATOMICS | diatomics | Codes for the calculation of rovibronic spectra of diatomic molecules |
| 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 |
| CUTEst | cutest | A fortran 90 successor to the widely-used CUTEr optimization test environment. CUTEst comprises an interface to a large collection of test examples, and interfaces to many linear and nonlinear optimization packages. |
| CRYSTAL | crystal | The CRYSTAL Code |
| ChemShell-Q-Chem interface | chemshell_qchem | Service, documentation and extension of the ChemShell-Q-Chem interface. |
| 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. |
| CCP-EM | ccpem | An initial project for the recently
funded CCP-EM for biological electron cryo-microscopy. |
| CCP-BioSim | ccpbiosim | An initial project for the recently funded CCP-BioSim for biomolecular simulation. |
| CCP6 test | ccp6test | CCP6 test project |
| CCP4 Gui Project | ccp4i2 | CCP4 (macromolecular crystallography) GUI |
| CCP14 Archive | ccp14_archive | Archive of all CCP14 content |
| 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. |
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