0.8.4

Version 0.8.4 is a bugfix release addressing the following issues.

• Fix crash on deleting atom when drawing a species.
• Fix display of coordination numbers in GUI (store data in restart file).
• Coordination number calculation doesn't average over an averaged RDF any more.
• Fix crash on assigning intramolecular terms only.
• Fix editability of isotopologue and species site names.
• Species sites are now shown/updated correctly in module keywords.
• Fix plotting of pair potentials in forcefield tab.
• Fix PCL2019 forcefield, whose short-range parameters were specified in the wrong order.

The full release notes for 0.8.0 detailing major changes in this version can be found at https://github.com/disorderedmaterials/dissolve/releases/tag/0.8.0.

0.8.3

Version 0.8.3 is a bugfix release addressing the following issues.

• Fix some crashes arising from bad tab management.
• Better editing of isotopologues via widget.
• Add default region to framework+adsorbates generator.

The full release notes for 0.8.0 detailing major changes in this version can be found at https://github.com/disorderedmaterials/dissolve/releases/tag/0.8.0.

0.8.2

Version 0.8.2 is a bugfix release addressing the following issues.

• Parallelise Fourier transforms.
• Fix writing of analysis sites.
• Fix naming of generated improper terms.

The full release notes for 0.8.0 detailing major changes in this version can be found at https://github.com/disorderedmaterials/dissolve/releases/tag/0.8.0.

0.8.1

Version 0.8.1 is a bugfix release addressing the following issues.

• Update bulk silica example and input file.
• Fix initialisation of charge in atom types.
• Fix MD on restricted species / molecule set
• Fix display of energy and gradient in EnergyModule GUI
• Store coordinates in restart file with more decimal places.
• Fix ForcesModule which would wrongly accumulate calculated forces.

The full release notes for 0.8.0 detailing major changes in this version can be found at https://github.com/disorderedmaterials/dissolve/releases/tag/0.8.0.

0.8.0

Version 0.8 adds a significant amount of new functionality, bugfixes, and performance gains.

Major Changes

Parallelism

Version 0.8.0 moves to multithreading via Threading Building Blocks / Parallel STL as its principal means of parallelisation, departing from the use of pure MPI in version 0.7.X and earlier. The advantages of this approach are a significant reduction in memory usage as well as considerable speedups across most routines thanks to the now-widespread use of standard containers in the code. However, at present it is recommended to run Dissolve only on a single physical machine, in contrast to previous versions which could (in principle) scale across any number of nodes. The full testing and implementation of MPI with multithreading is scheduled for version 0.9.0.

One significant benefit of this approach is that the default builds of the GUI are now also multithreaded, providing significant performance gains in desktop environments.

Bragg Scattering

The new Bragg module calculates Bragg intensities over a specified Q-range, and which can then be taken by the SQ module, broadened, and incorporated into the total structure factors. Related enhancements to this module (e.g. more broadening functional forms, better blending of Bragg/diffuse regions), will likely be incorporated as patch versions.

Restart File Compatibility

Restart files from previous versions are not compatible with version 0.8 since significant changes to the way some data are formatted have been made in order to reduce the size of the restart files.

Other Significant Changes

• Trajectories with variable cell size (i.e. NPT simulations) can now be read correctly.
• New Accumulation module to allow averaging of calculated partial sets.
• Allow use of atom geometry specification in NETA descriptions.
• Benchmarking of various functions / processes is now performed in our CI via GitHub Actions (results can be found here).
• Significant removal of custom class use, moving to standard containers.
• More control over location of species addition to configurations via regions.
• Extend unit testing to some GUI functionality, and begin moving to model-view approach.

0.7.5

Version 0.7.5 is a patch release addressing the following issues:

• Add DMSO forcefield of Strader and Feller (2002).

The full release notes for 0.7.0 can be found at https://github.com/disorderedmaterials/dissolve/releases/tag/0.7.0.

0.7.4

Version 0.7.4 is a patch release addressing the following issues:

• Permit saving of calculated data to user-specified filename and format.

Input files currently using the Save keyword in modules such as CalculateDAngle, CalculateRDF etc. will need to be edited by hand to read, for example:

Save  xy  'myfile.txt'
EndSave

The full release notes for 0.7.0 can be found at https://github.com/disorderedmaterials/dissolve/releases/tag/0.7.0.

0.7.3

Version 0.7.3 is a patch release addressing the following issues:

• Fixes a bug in the EPSRModule which led to poor fits.
• Foxes reading of EPSR-style pcof files.

The full release notes for 0.7.0 can be found at https://github.com/disorderedmaterials/dissolve/releases/tag/0.7.0.

0.7.2

Version 0.7.2 is a patch release addressing the following issues:

• Fixes a bug in the parallel version where energies and forces were not always calculated correctly.

The full release notes for 0.7.0 can be found at https://github.com/disorderedmaterials/dissolve/releases/tag/0.7.0.

0.7.1

Version 0.7.1 is a patch release addressing the following issues:

• Fixes reading of linear arrays with sampling information, as used by e.g. the CalculateAvgMol module.
• Fixes writing of 3D histogram data, as used by e.g. the CalculateSDF module.

The full release notes for 0.7.0 can be found at https://github.com/disorderedmaterials/dissolve/releases/tag/0.7.0.