Scientific Software
The scientific software (SciSoft) group develops and supports software for experiment planning, data reduction/treatment, data visualisation and data analysis.
Computing is essential to the science we support, which includes software packages and services fundamental to our overall scientific process at ISIS. These enable our community to optimise experiments, reduce, treat, interpret and visualise the results of their experiments. This is particularly important for many of our newer instruments, some of which have hundreds of thousands of detectors and generate a volume of data comparable to the Human Genome every day.
How to access Scientific Software
There are two options:
- Ada, which offers remote access to your ISIS data and pre-configured compute resources containing the software for analysing it (including the ones listed below). If you ever find that Ada is not offering a piece of software you require, you can request it through the support email supportanalysis@stfc.ac.uk or ask your local contact to request it on your behalf.
- Download/install page to install individual packages yourself
Plan your experiments
All experiments need a level of planning upfront to increase the chance of success, such as with sample preparation, instrument alignment, scheduling the time of the experiment and so on. For some types of experiments, additional specialist software is provided. Below is a list of such.
| Software | Description | Applicable ISIS instruments | Citation |
| Sasview | Sasview is primarily a data analysis package, however it can also be used to theoretically compute expected scattering from different structure types and contrasts in SANS. | Loq, SANS2D, Zoom, Larmor | DOI: 10.5281/zenodo.7581378 |
| Shapespyer | Atomistic model generation of simple shapes such as micelles and vesicles. | Loq, SANS2D, Zoom, Larmor | N/A |
| SScanSS | A virtual laboratory for planning, visualising, and setting-up strain scanning experiments on engineering beam-line instruments. | EnginX | N/A |
Reduce, treat and visualise your data
On most instruments at ISIS, the user needs to first reduce/treat the raw data to remove the signal from the instrument and convert instrument coordinates to sample coordinates. This can be a highly complex and mathematical process, and is essential for subsequent data analysis/interpretation. Also, a key part of this process often involves visualisation to see what is happening at various points to guide next steps.
The main data reduction/treatment package we support are the mantid framework and mantid imaging. Mantid is not only critical to ISIS operations, but is also key to the successful operation of other international facilities such as the SNS facility in the USA, the ILL facility in France, and the FRM-II facility in Germany. This software framework needs to maintain its benefits to existing instruments while constantly evolve to handle new instruments and upgrades. This combined with taking advantage of new computing tech such as with streaming technologies, programming paradigms, ML/AI, chip development etc, while being mindful of keeping energy consumption at a minimum.
Here is table of data treatment/reduction software we support:
| Software | Description | Applicable ISIS instruments | Citation |
| Gudrun† | Correcting raw neutron and x-ray total scattering data to differential cross section | GEM Nimrod SANDALS | N/A |
| Mantid | General data reduction, treatment and visualization software framework | All ISIS instruments | DOI: 10.5286/SOFTWARE/MANTID |
| Mantid Imaging | Data reduction, treatment and visualization software, specifically for imaging. | IMAT | N/A |
| Sliceviewer | A viewer for multi-dimensional data, presenting a 2D slice through the higher dimensions. | N/A | |
| Wimda | Live analysis of muon spin rotation data | Emu HiFi MuSR Chronus Argus MuX | N/A |
†: This software might be used in certain experiments, but is not actively supported by the scientific software team.
Interpret your data
Once raw data has been reduced/treated, the next step is typically data analysis and to extract structural and dynamical information from the reduced data. ISIS covers a broad range of diverse science, which we help support via a significant number of specialised packages, as per the list below. In the same way as described in the section above, suitability is key, alongside keeping up with new instrument developments and computing technologies.
| Software | Description | Applicable ISIS instruments | Citation |
| Dissolve | Structure Refinement for Disordered Materials | GEM Nimrod SANDALS | N/A |
| McPhase† | Calculation of magnetic properties | N/A | |
| MDANSE | Molecule Dynamics Analysis of Neutron Scattering Experiments | Iris LET MAPS Osiris Vesuvio | N/A |
| MDMC | Molecular Dynamics Monte Carlo | Iris LET MAPS Osiris Vesuvio | N/A |
| RAT | Reflectivity Algorithm Toolbox | Crisp Offspec PolRef Surf | N/A |
| Sasview | Perform both model based fitting of SAS data as well as model-free invariant calcultions. | Loq, Sans2D, Zoom, Larmor | DOI:10.5281/zenodo.7581378 |
| SpinW | Magnetic Spin Wave Calculation | Iris LET MAPS Osiris Vesuvio | N/A |
†: This software might be used in certain experiments, but is not actively supported by the scientific software team.
Other tools / services / packages
See the list below for other services/packages we support that are not yet or are only very early in ISIS user operation, tools we contribute to and use internally to help deliverer better scientific software, and software that does not fall under one of the above categories. We also welcome questions on these packages/services too.
| Software | Description |
| FitBenchmarking | Tool used to improve our fitting engines with packages we support. The core development of this package is done within the SCD Comp Math group. Our contributions are focused on enhancements to further its benefits at ISIS. |
Want to work with us?
The software packages we develop are all Open Source and each has some level of capacity to review external code contributions. Please see individual package descriptions for contact details. Also, don’t hesitate to email ISIS-ASK-COMPUTING@stfc.ac.uk for other queries – such as collaborating on multiple packages and other ideas for collaboration.
Want to join us?
Fancy working with us developing software in the beautiful Oxfordshire or Cheshire countryside? Or remotely at home?
If you’re experienced and want to help us make a difference, we’d love to hear from you.
Also, if you’re interested in starting your career with us, as an apprentice, intern, vacation or sandwich student, or work experience student, get in touch.
