CCPForge was a collaborative development environment for the UK scientific software community and their collaborators. Below is a list of some of the project from CCPForge and their new location.
If you had a project on CCPForge and would like it added to the list, please contact email@example.com.
ALMaSS: the Animal, Landscape and Man Simulation System is a comprehensive landscape scale simulation system for investigating the effect of changes in landscape structure and management on the population size and distribution of animals in real or artificially designed landscapes.
The ALMaSS project is designed as a collaborative open project aiming to provide the following:
New Location: https://gitlab.com/ChrisTopping/ALMaSS_all
CCP-ASEArch supports the development of algorithms and software for emerging architectures in collaboration with the relevant research communities. Advanced computing is an essential tool in addressing scientific problems of national interest, including climate change, nanoscience, the virtual human, new materials, next-generation power sources and astrophysics; as importantly it is equally essential to solve commercial and industrial problems in financial modelling, engineering, and real-time decision systems. In recent years the computer systems that underpin these software applications have changed radically and it is no longer possible to obtain efficiency and performance enhancements simply by running the same application software on new hardware. CCP-ASEArch addresses this challenge by creating new knowledge regarding new hardware and software systems and disseminating to other computational science groups. That dissemination will occur through publications, workshops, in-depth study groups, new algorithms and software kernels.
New Location: https://github.com/SoftwareOutlook/ASEArch-Test-Codes
CASTEP is a full-featured materials modelling code based on a first-principles quantum mechanical description of electrons and nuclei. It uses the robust methods of a plane-wave basis set and pseudopotentials. It has been developed in the UK since the 1990s. It has a new free-of-charge academic licence - see http://www.castep.org/CASTEP/GettingCASTEP for details - and can also be purchased as part of the Materials Studio software from Biovia.
New Location: www.castep.org/CASTEP/GettingCASTEP
Collaborative Computational Project for Electron cryo-Microscopy.
New Location: www.ccpem.ac.uk
Collaborative Computational Project for Wave/Structure Interaction.
New Location: www.ccp-wsi.ac.uk
ChemShell is a scriptable computational chemistry environment for multiscale modelling, focussing on combined quantum mechanics/molecular mechanics (QM/MM) simulations of materials systems and biomolecules.
New Location: https://www.chemshell.org/
Source code for coarse-grained DNA-simulation, including oxDNA and twistable elastic polymer model (TEP).
New Location: https://github.com/ohenrich/cgdna
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.
New Location: https://github.com/EPCCed/digs
EXAFS analysis code most recently supported by CCP3. Derived from excurv98 at the UK's Synchrotron Radiation Source.
New Location: https://gitlab.com/bmgcsc/dl_excurv
DL-FIND is an open source geometry optimisation library for atomistic simulation codes.
New Location: https://www.chemshell.org/dl-find
DL_MG is a 3D hybrid parallel (MPI+OpenMP) multigrid solver for Poisson and Poisson-Boltzmann Equations (PBE). It uses the geometric multigrid algorithm on regular grids with high order finite differences discretisation.
It was written primarily for ONETEP and CASTEP. However, it is implemented as a library and it should be usable for other applications which need to solve Poisson or PBE with similar characteristics.
New Location: www.dlmg.org
DL_MONTE-2 is a state of the art general purpose parallel Monte Carlo simulation package supported by the EPSRC’s Software for the Future programme (research grant EP/M011291/1).
New Location: https://gitlab.com/dl_monte
Codes for calculating rovibrational spectra for triatomic molecules.
New Location: https://github.com/ExoMol/dvr3d
A tool to automate setup of relative alchemical free energy simulations for ligands with Molecular Dynamics and Monte Carlo, and a tool for generic simulation setup.
New Location: https://github.com/CCPBioSim/fesetup
Gpu Accelerated INtensities is a standalone code used to accelerate the calculation of line strengths from TROVE wavefunctions by utilizing MPI and graphics processing units (GPUs).
New Location: https://github.com/ExoMol/GAIN-MPI
LMF is a general purpose full-potential LMTO code suite.
New Location: https://www.questaal.org
Ludwig is a parallel code for the simulation of complex fluids, which include mixtures, colloidal suspensions, gels, and liquid crystals. It takes its name from Ludwig Boltzmann, as it uses a lattice Boltzmann method as a basis for numerical solution of the Navier Stokes equations for hydrodynamics. It typically combines hydrodynamics with a coarse-grained order parameter (or order parameters) to represent the "complex" part in a free energy picture.
New Location: https://github.com/ludwig-cf/ludwig
Moldy is a general purpose molecular dynamics simulation code based on pair potentials. The aims are simplicity, ease of use and extensibility.
New Location: https://bitbucket.org/krefson/moldy
MultiNest is a Bayesian inference tool for efficient Bayesian analysis of highly complex probability distributions.
New Location: https://github.com/farhanferoz/MultiNest
Nested dissection code for reordering a matrix.
New Location: https://github.com/ralna/nested_dis
Plumetrack is a program for computing sulphur dioxide fluxes from SO2 camera data. It does not perform image calibration into SO2 column amounts. Instead it uses optical flow to calculate the velocity field between pre-calibrated images and allows integrations to be performed across arbitrary paths in the images to compute fluxes.
It is designed with volcanic monitoring in mind.
New Location: https://github.com/nonbiostudent/plumetrack
PolyChord is a Bayesian inference tool for the simultaneous calculation of evidences and sampling of posterior distributions.
It is a variation on John Skilling's Nested Sampling, utilising Slice Sampling to generate new live points.
It performs well on moderately high dimensional (~100s D) posterior distributions, and can cope with arbitrary degeneracies and multimodality.
New Location: https://github.com/PolyChord/PolyChordLite
See Also: https://github.com/williamjameshandley/CosmoChord
Quasi-particle self-consistent GW.
New Location: https://www.questaal.org
A package to study fundamental molecular reactivity by solving the time-dependent Schröedinger equation based on the MCTDH algorithm.
New Location: https://gitlab.com/quantics
An open-source library from STFC's Numerical Analysis Group focusing on sparse linear algebra and associated algorithms.
New Location: https://github.com/ralna/spral
The Tensor Network Theory (TNT) library contains optimised tensor operations for use in TNT-based algorithms for the simulation of strongly correlated quantum systems.
New Location: https://gitlab.physics.ox.ac.uk/tntlibrary
Codes for the calculation of spectra of semi-rigid, small polyatomic molecules.
New Location: https://github.com/ExoMol/TROVE
UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules.
New Location: Zenodo
Nikon X-Ray CT Machines running Inspect-X 2.2 (SP12) or earlier can be custom programmed using Visual Basic for Applications (VBA). Coding the machine in this way allows it to be used in a much wider scope than the "black-box" routines provided by Nikon. Many functionalities of the machine can be controlled, including the X-Ray source, the manipulator and image processing, allowing users to create routines that do (almost) whatever they desire.
This project contains code developed at the University of Manchester for programming our Nikon Custom Bay. It contains training exercises for learning how to program the system, along with routines developed for simple circular scans, helical scans and interfacing with external devices via a USB-TTL connection.
New Location: https://doi.org/10.5281/zenodo.1204087