0.9.5

Version 0.9.5 is a patch release fixing a module bug.

The full release notes for 0.9.0 detailing major changes in this version can be found at https://github.com/disorderedmaterials/dissolve/releases/tag/0.9.0.

Summary of Changes

• Fix: IntraShake did not correctly consider for the internal pairpotential energies of molecules.

0.9.4

Version 0.9.4 is a patch release providing several bugfixes.

The full release notes for 0.9.0 detailing major changes in this version can be found at https://github.com/disorderedmaterials/dissolve/releases/tag/0.9.0.

Summary of Changes

• Fix: CIF space groups now detected much more accurately from files.
• Fix: CIFs containing no site labels now have atoms created correctly.
• Fix: Legacy data removal broke current data in some cases.

0.9.3

Version 0.9.3 is a patch release providing a critical bugfix.

The full release notes for 0.9.0 detailing major changes in this version can be found at https://github.com/disorderedmaterials/dissolve/releases/tag/0.9.0.

Summary of Changes

• Fix: Legacy data is now abandoned as soon as it is read in, preventing data type clashes.
• RDF Module: Add SaveOriginal option to export original (unbroadened) data.

0.9.2

Version 0.9.2 is a patch release providing significant number of bugfixes, improvements, and new functionality.

The full release notes for 0.9.0 detailing major changes in this version can be found at https://github.com/disorderedmaterials/dissolve/releases/tag/0.9.0.

Summary of Changes

• New Feature: "Add Configuration Wizard" to streamline setting up new configurations.
• New Feature: AddPair node to add pairs of species at the same relative coordinates.
• New Feature: Layers can now be prevented from running if energies are not stable, or configuration size factors are currently being applied.
• New Feature: The MD module now has a new timestep mode "Auto" which chooses a variable timestep based on interatomic forces rather than total force, and which reduces to the specified fixed timestep. This should be considered an experimental feature, but tests have shown good stability and better applicability to more systems than the existing options (fixed or variable timestep).
• Fix: Requested system density was not quite achieved by Add nodes.
• Fix: Angle adjustment in IntraShake module was broken.
• Fix: Crash related to setting keyword data / std::type_info (OSX).
• Fix: Exponential spin widgets no longer get squeezed to minimum horizontal space (OSX).
• Fix: Crash when running after editing Bragg module parameters.
• Fix: Crash when clearing data in a CoordinateSets node.
• Fix: Missing improper conflict info in Add Forcefield Terms wizard.
• Fix: Crash when assigning terms to selected atoms in Add Forcefield Terms wizard.
• Fix: Master term parameters are now correctly overwritten when applying forcefield terms.

0.9.0

Version 0.9 is a major release adding a significant amount of new functionality and bugfixes.

Major Changes

Streamlined GUI

The GUI has been heavily modified in order to reorganise and simplify the layout, as well as to remove many custom display widgets (e.g. those displaying module layers) in favour of using Qt's own model/view architecture. The start screen has been removed, and messages are now contained on their own tab instead of living at the bottom of the main window. Run controls on the left-hand side have been removed.

Many other small improvements to the GUI have also been made, covering aesthetics such as new icons, additional menu options for common tasks (e.g. saving restart files), and usability features such as better awareness of data invalidation (e.g. when changing critical module options) and the ability to filter datasets on graphs (e.g. partial g(r) and S(Q)).

Input File Compatibility

Input files from 0.8.X are 99% compatible with 0.9, but require a few small edits:

AddSpecies Nodes

The AddSpecies procedure node used in configuration generators has been renamed to just Add. So, any configuration generators should be modified from:

Generator
  AddSpecies
    Species  'Water'
    ...
  EndAddSpecies
  ...

to read:

Generator
  Add
    Species  'Water'
    ...
  EndAdd
  ...

RDF Module Configuration Targets

The RDF module has a Configurations (plural) keyword rather than a Configuration(singular) keyword. This is to distinguish between modules that acept only a single configuration target and those that accept many (of which the only example is currently RDF). RDF modules in the input file should be changed from:

Module  RDF  'RDF01'
  Frequency  1
  Configuration  'Bulk'
  ...

to read:

Module  RDF  'RDF01'
  Frequency  1
  Configurations  'Bulk'
  ...

Functional Form Parameter Checking

More strict checking on the number of parameters given to forcefield functions is now made. Previous versions of Dissolve wrote extraneous parameters (all zero) to some of these lines, which will lead to errors such as this when opening the input file:

*** ERROR 'ShortRangeType' keyword 'LJ' requires exactly 2 arguments, but 4 were provided.

The additional parameters referenced can simply be removed, for example:

Parameters  HD  H  1.342000e-01  LJ  1.255200e-01  2.500000e+00  0.000000e+00  0.000000e+00

should be changed to:

Parameters  HD  H  1.342000e-01  LJ  1.255200e-01  2.500000e+00

Simulation Block

The Simulation block has been removed as it was no longer used (random seed setting is now performed by the command-line option --seed). The block and its content can be safely deleted.

Restart File Compatibility

From version 0.9.0 Dissolve will try to detect the version of the restart file being read in, and adjust its strategy accordingly. As such, restart files from the 0.8.X versions can be seamlessly loaded into the 0.9.0 version. The corresponding input file will still need some adjustment as detailed above.

Other Significant Changes

• Singularity images of all versions of Dissolve are now available.
• Major code cleanup and modernisation throughout, with only a few legacy custom classes now remaining.
• Forcefield parameter editing and input/output has been extended to "name=value" to ensure clarity on which parameters are being given which values.
• Improved consistency of EPSR module.
• Detection of "invalid" system charges, and display of total atomtype- and atom-derived charges on species tabs.
• Generation of coordinate sets for species being added to configurations, giving better starting population of molecules.

0.8.9

Version 0.8.9 is a bugfix release addressing the following issues:

• Improve consistency of potentials generated by EPSR module.
• Fix crash when fitting a Gaussian expansion.
• Better output file naming from EPSR module.

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.

0.8.8

Version 0.8.8 is a critical bugfix release addressing the following issues:

• Fix rotation of molecules in MolShake module.

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.

0.8.7

Version 0.8.7 is a critical bugfix release addressing the following issues:

• Fix calculation of deltaTSq in variable timestep MD.

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.

0.8.6

Version 0.8.6 is a critical bugfix release addressing the following issues:

• Fix calculation of deltaTSq in variable timestep MD.

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.

0.8.5

Version 0.8.5 is a critical bugfix release addressing the following issues:

• Fix weighting of isotopologues.

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.