Releases: disorderedmaterials/dissolve
Development Release 1.9.0 @ ac8cd20d0
Release 1.8.0
Changelog
[1.8.0] - 2025-06-10
🚀 Features
- EPSRManager graph updates (#2126)
- Clustering analysis routine through clustering module (#2063)
- Species unit cells for xyx import and bond tolerance adjustment (#2161)
- Added forcefield and Function1D for MCM-41 bulk (#2169)
🐛 Bug Fixes
- Change epsr targets function to get (#2127)
- Checking species setup would crash if CoordinateSets were used (#2133)
- Minimum distance for larger, non-orthogonal cells (#2132)
- Visual Studio dev workflow (#2147)
⚡ Performance
- Fewer online checks on cell neighbours. (#2142)
⚙️ Miscellaneous Tasks
- Fix image links for ModifierOSites and QSpecies (#2131)
- Fix some code formatting issues. (#2166)
- Revert unwanted version change in code. (#2183)
🔨️ Build Tools
- Fix bad variable usage in create-release action. (#2114)
- Introduce recreate_release workflow (#2115)
- Store ChangeLog.md in release branch (#2118)
- Lock cmake to v3 (Windows) (#2122)
- Add missing GSL libs to OSX package (#2123)
- Fix auto-bumping of version in continuous builds (#2137)
- Fix generation of continuous ChangeLog.md (#2145)
- Fix continuous build for msvcVersion (#2165)
- Fix MacOS installer for the nth time (#2172)
- Fix version bumping of continuous build (#2173)
- Add missing example data archives to published assets (#2178)
- Fix target OS version for OSX dependent libs (#2176)
- Fix bad syntax in release pipeline. (#2181)
- Use artifacts for Windows and OSX Qt (#2180)
Doc
Release 1.7.1
Changelog
[1.7.1] - 2025-04-11
🐛 Bug Fixes
- Checking species setup would crash if CoordinateSets were used (#2133)
⚙️ Miscellaneous Tasks
- Fix image links for ModifierOSites and QSpecies (#2131)
🔨️ Build Tools
- Introduce recreate_release workflow (#2115)
- Store ChangeLog.md in release branch (#2118)
- Lock cmake to v3 (Windows) (#2122)
- Add missing GSL libs to OSX package (#2123)
Doc
- Glass modules documentation (#2124)
Release 1.7.0
a176d2c
trisyoungs
Tristan Youngs
Changelog
[1.7.0] - 2025-03-28
🚀 Features
- Addition of potentialSet class (#1991)
- More control of averaging potentials (#1970)
- BroadenedTR added to TR module (#2034)
- Adjust potential range against box geometry dialog (#1992)
- Add MoleculeTorsion module to calculate a specific torsion distribution (#2079)
- Add Buckingham exp6 potential for SpeciesBonds (#2081)
🐛 Bug Fixes
- HugoVersion not passed from top-level workflows (#2038)
- Missed copyright years in new files. (#2040)
- Allow variable Qt6 version in powershell (#2056)
- FilterBySiteProximity initialising vectors incorrectly (#2052)
- Add Forcefield Wizard Update (#1629) (#1860)
- Fix IntraShake (#2071)
- Potential range check dialog appearing unnecessarily (#2070)
- Intramolecular PairPotential energy was double-counted in Molecule-focussed energy calculation (#2080)
- Potential scaling in EPSRManager was broken after potential averaging was introduced (#2083)
- Use long int for some accumulators to avoid overflow (#2084)
- Potential range check not handling empty configs or size factors (#2078)
- Crash when closing DataManager dialog (#2103)
- Adding a Species to a Configuration caused a crash if its forcefield was missing (#2105)
⚙️ Miscellaneous Tasks
- Benchmark fixes (#2033)
- Disable energy benchmark (#2043)
- Powershell script to install dependencies for MSVC (#2021)
- Enable cppCheck tests on ci (#2048)
- Skip continuous workflow on forks (#2055)
- Add unit tests for individual bound force functions (#2085)
- Change default reference data filetype to mint01 in NeutronSQ module (#2104)
🔨️ Build Tools
- Start building with C++20 Standard (#2019)
- Fix C++20 warnings (#2035)
- Update version management scripts and control (#2028)
- Pass apptainerVersion to publishing steps. (#2039)
- Better error checking in changeversion, fix missing hash outputs in CI (#2041)
- Fix passing of nixHash to QC, run benchmarks as part of main build (#2042)
- Fix publishing of benchmark results in new CI (#2044)
- Fix passing of inputs to publishing stage. (#2045)
- More adjustments to updated CI (#2049)
- Visual Studio dev environment CI job (#2047)
- Fix cache workflows (#2053)
- QML modules CMakeLists for Qt 6.7.2 (#2057)
- Disable windows build pending ANTLR4 fix (#2075)
- Recognise breaking change symbol appended to commit type (#1932)
- Fix ANTLR4 Conan build on Windows (#2102)
- Build freetype and ftgl natively for Apple Silicon (#2106)
- Don't use freetype from Homebrew on OSX (#2108)
- Remove duplicate conventional commit check from QC stage (#2107)
- Clean up GH caches after PR runs (#2109)
- Use actor name and fake email in checkout. (#2112)
- Fix bad variable usage in create-release action. (#2114)
1.6.0
Changelog
All notable changes to this project will be documented in this file.
[1.6.0] - 2024-12-09
🚀 Features
- TemperatureSchedule module (#1892)
- (#1890) Support extended trajectory export (#1899)
- Add Buckingham potential and Guassian FD (#1885)
- Permit global potential origins in fractional coordinates (#1914)
- Create empty configuration (#1921)
- Add Derivative namespace. (#1907)
- Voxel density module NEW (#1964)
- Coulombic as additional potential (#1981)
- Phantom atoms (#1953)
- TR module added (#1956)
- Peak finding (#1978)
- Add on sphere (#2011)
- Use PCG for random number generation (#2014)
🐛 Bug Fixes
- Fixed GUI output for SDF module (#1880)
- Update runners to GitHub runner change (#1888)
- Remove atom type and master term from forcefield tab (#1889)
- Prevent extra newlines in error messages (#1898)
- Update SpeciesSite keywords after data mutation (#1905)
- Output newlines again (#1904)
- Remove redundant assertions (#1918)
- Copy global potentials from source configuration (#1923)
- Copy atom type charge (#1924)
- Inversion of custom regions (#1926)
- Don't run analysis modules if configuration contents haven't changed (#1935)
- Correct tabulated energies and forces when applying internal scaling factors (#1908)
- AtomType Indexing (#1938)
- Debug mode assertions error due to const atom not pointer (#1943)
- Graph rename bug fix (#1942)
- SizeFactor icon (#1987)
- Restart Load Crash (#1986)
- Spikes in difference functions (#1988)
- Correct short range truncation label (#2004)
- Species site display (#2005)
- Size factor persisted after node was removed (#2013)
🚜 Refactor
- Separate Forms (#1837)
- Clarify forces and derivatives (#1852)
- Rework Function1D, add derivatives (#1876)
- Fully QML GUI as separate target executable (#1894)
- Master term models (#1893)
- Tidy site generation (#1910)
- Refactor PairPotentials - Part 1 (#1901)
- Refactor PairPotentials - Part 2 (#1903)
- External potentials now use Function1D (#1928)
- Refactor PairPotentials - Part 3 (#1906)
- Function1D definitions (#1930)
- Remove custom analysis nodes (#1931)
- Tidy up benchmarks (#1927) (#1944)
- Remove contexts from procedure (#1933)
- Rename procedure node icons (#1934)
- Procedures are now just Generators (#1946)
- Update docs to reflect Generators rather than Procedures (#1947)
- Add full pair iterator and for_each_full_pair (#1973)
- Unify for_each_pair and for_each_full_pair (#1977)
- Tidy interpolator and benchmark (#1989)
- Add generator node base (#2006)
- Single site class (#2009)
📚 Documentation
- Fix DMG download links (#1863)
- Update package-related links (#1865)
- Corrections to tr documentation (#2007)
- Remove duplicate IDAAAS documentation (#2017)
- Updated for 1.6 release (#2000)
⚡ Performance
- Parallelize siteRDF with ProductIterator (#1882)
⚙️ Miscellaneous Tasks
🔨️ Build Tools
- Probe qml (#1869)
- Fix Qt library install for Windows (#1870)
- Bump dev version to 1.6.0. (#1886)
- Update SCARF compile scripts (#1911)
- Fix mac antlr installation (#1939)
- Fix benchmark data upload and nix integration (#1951)
- Naively remove custom Qt (#1958)
- Remove last vestiage of our custom Qt for IDAaaS (#1960)
- Fix single-page example generation (#1961)
- Correctly pass CMake build type to conan (#1965)
- Add QuickPlot into QML GUI (#1963)
- Enable ccache by default under nix (#1976)
- CMake tweaks (#2015)
- Update release publishing workflow (#2018)
- Update website and main / legacy workflows (#2020)
- Correctly pass secrets through to publishing workflow. (#2023)
- Don't try to update release info on the website unless actually releasing (#2025)
Doc
[1.5.0] - 2024-04-17
#619
- Replaced std::lists with std::vectors in the DataStore classes.
- Replaced std::list with std::vector in the gui helper methods.
- Attempt to fix compilation issues shown on the CI/CD
- Updated the vectors to hold reference wrappers to pairs instead of pairs.
- Replaced the
reference_wrapperswithshared_ptrs. - Fixed formatting issues.
- Fixed formatting issues again.
- Fixed the segfaults (hopefully)
- Code tidy-ups according to Tristan's comments on the PR
- Fixed formatting problems
#964
- Changed getArrayIndex back to arrayIndex
- Cleaned up the code a little bit.
- Fixed clang-formatting issues.
#999
- Cleaned up all of the input files that were created a natural isotopologue ([#1000](https://github.com/dis...
1.5.1
70ff745
trisyoungs
Tristan Youngs
Changelog
[1.5.1] - 23rd April 2024
🐛 Bug Fixes
- Fix display of surfaces in SDF module
🔨️ Build Tools
- Include correct QML-related libs in OSX package
- Include correct QML-related libs in Windows package
[1.5.0] - 17th April 2024
🚀 Features
- (#1791) Mugglify CIF Importer (#1799)
- (#1620) Compare Module GUI Implementation (#1662)
- Wrap QSortFilterProxy so it is accessible from QML (#1813)
- Modifier Oxygen Sites Module setup (#1793)
- Override Pair Potentials (#1805) (#1826)
- Running CNs added to SiteRDF (#1819)
🐛 Bug Fixes
- Fix onetbb version (#1759)
- Fix Benchmarks 2024 (#1764)
- Code Tidy January 2024 (#1784)
- Fix Benchmarks After Conan Tidy (#1796)
- (#1775) Serial Compilation (#1802)
- (#1689) Root Elements in Generated NETA (#1803)
- Include final line of multi-line error messages (#1822) (#1823)
- Correctly Set Working Directory in GUI (#1829)
- Removed broken assertion (#1838)
- Allow non-pr runs to pass ci (#1839)
- Typo in NeutronSQ NormaliseTo Keyword (#1844)
- 1845 - Specify which sites require a defined axis (#1850)
- 1844 - QML ScaleLayout scale charges dialog to accept floats (#1848)
- Remove CMakeLists from packaged examples (#1851)
🚜 Refactor
- (#1637) remove modules singleton (#1749)
- (#1637) dynamic keywords (#1766)
- Reinventing SiteRDF (#1778)
- (#1690) Molecularize CIF (#1792)
- Analysis Refactoring - Part 1 (#1789)
- Simulation data manager as QML TableView (#1809)
- Analysis Refactoring - Part 2 (#1795)
- 1816 Rename Data Normaliser (#1820)
📚 Documentation
- Update website release info (v1.4.1) (#1765)
- Update website release info (v1.4.2) (#1780)
- Provide installation information for Dissolve on MacOS (#1832)
- Fix web release version. (#1833)
- Add search bar (#1842)
⚡ Performance
- 1806 faster combinations (#1807)
🎨 Styling
🧪 Testing
⚙️ Miscellaneous Tasks
- Remove need for QC before build workflow (#1771)
- (#1779) Upgrade GH Upload/Download (#1781)
- Remove -user flag from pip install (#1830)
🔨️ Build Tools
1.5.0
Changelog
[1.5.0] - 17th April 2024
🚀 Features
- (#1791) Mugglify CIF Importer (#1799)
- (#1620) Compare Module GUI Implementation (#1662)
- Wrap QSortFilterProxy so it is accessible from QML (#1813)
- Modifier Oxygen Sites Module setup (#1793)
- Override Pair Potentials (#1805) (#1826)
- Running CNs added to SiteRDF (#1819)
🐛 Bug Fixes
- Fix onetbb version (#1759)
- Fix Benchmarks 2024 (#1764)
- Code Tidy January 2024 (#1784)
- Fix Benchmarks After Conan Tidy (#1796)
- (#1775) Serial Compilation (#1802)
- (#1689) Root Elements in Generated NETA (#1803)
- Include final line of multi-line error messages (#1822) (#1823)
- Correctly Set Working Directory in GUI (#1829)
- Removed broken assertion (#1838)
- Allow non-pr runs to pass ci (#1839)
- Typo in NeutronSQ NormaliseTo Keyword (#1844)
- 1845 - Specify which sites require a defined axis (#1850)
- 1844 - QML ScaleLayout scale charges dialog to accept floats (#1848)
- Remove CMakeLists from packaged examples (#1851)
🚜 Refactor
- (#1637) remove modules singleton (#1749)
- (#1637) dynamic keywords (#1766)
- Reinventing SiteRDF (#1778)
- (#1690) Molecularize CIF (#1792)
- Analysis Refactoring - Part 1 (#1789)
- Simulation data manager as QML TableView (#1809)
- Analysis Refactoring - Part 2 (#1795)
- 1816 Rename Data Normaliser (#1820)
📚 Documentation
- Update website release info (v1.4.1) (#1765)
- Update website release info (v1.4.2) (#1780)
- Provide installation information for Dissolve on MacOS (#1832)
- Fix web release version. (#1833)
- Add search bar (#1842)
⚡ Performance
- 1806 faster combinations (#1807)
🎨 Styling
🧪 Testing
⚙️ Miscellaneous Tasks
- Remove need for QC before build workflow (#1771)
- (#1779) Upgrade GH Upload/Download (#1781)
- Remove -user flag from pip install (#1830)
🔨️ Build Tools
1.4.3
9c5ba7c
trisyoungs
Tristan Youngs
Version 1.4.3 is a patch release addressing some general usability issues.
Minor Changes in v1.4.3
- Fix: Documentation links in Help menu.
- Fix: Module setup is now run correctly after loading a restart file.
- New: Frequency normalisation in QSpecies module.
Major Changes in v1.4.2
Fixes crashes when adding a new module to any layer, and when adding an EPSR module when there are no configurations present.
Major Changes in v1.4.1
Version 1.4.1 fixes some calculation issues with the QSpecies module where the proportion of Q(0) species was not correctly determined, and which could result in misleading results.
Major Changes in v1.4
Input File Compatibility with v1.3
There are no expected incompatibilities with input files from version 1.3, but users may notice warning messages because of the transition away from some configuration keywords towards dedicated procedure nodes.
UI
Many improvements in layout, icons, and usability have been made in the main UI. Version 1.4 also begins the long journey towards reimplementing the majority of the UI in QML. At present only the Add Forcefield Terms dialog has been transitioned as a test case, so users may notice some subtle differences in the look & feel compared to the rest of the UI.
TOML-format Input Files
Version 1.4 now has the capability to read and write TOML-formatted input files, although this is not directly visible to the user at present. While the existing "txt"-style files are still the standard, it is intended to move to TOML as the standard, and drop support for txt input files, in version 2.0.
Crystallographic Information File Import
Import of Crystallographic Information File (CIF) files now has preliminary support for generating individual species descriptions for components detected in the packed cell. This should be considered as a fragile feature at present, and may well not work correctly in all cases.
Configuration-related Procedure Nodes
As mentioned above, version 1.4 deprecates (but does not yet remove) several configuration-related keywords in favour of leveraging specialised procedure nodes in the configuration's generator. As such, three new nodes - "Temperature", "SizeFactor", and "InputCoordinates" - have been introduced.
Region Potentials
A new type of global potential type - RegionPotential - has been added, and allows application of a pseudo-potential (based on the magnitude of a user-provided function at that voxel) to be applied and utilised in evolution algorithms and configuration construction.
Modules
Energy
Output on the Energy graph has been fixed to properly show torsion and improper contributions, and to clearly show and define intramolecular (within molecules), cohesive (intermolecular, between molecules), and the total contribution from pair potential terms.
EPSR
The EPSR module has had several improvements including the ability to apply weightings to individual datasets, calculation of R-factors over specific Q-ranges (in addition to the "normal" full Q-range metric), and detection of atom types that should not be considered in the fitting process (e.g. because they are not present in the configuration targeted by the structural modules which EPSR itself is referencing).
Q-Species (New)
A new module to calculate Q-species information for glassy network systems is now available.
Minor Changes in v1.4
- Optimisation: Region generation is now multithreaded.
- Code: Dependent versions of ANTLR and TBB have been updated.
1.4.2
5217b4c
trisyoungs
Tristan Youngs
Version 1.4.2 is a patch release addressing some crashes when working the modules and layers.
Major Changes in v1.4.2
Fixes crashes when adding a new module to any layer, and when adding an EPSR module when there are no configurations present.
Major Changes in v1.4.1
Version 1.4.1 fixes some calculation issues with the QSpecies module where the proportion of Q(0) species was not correctly determined, and which could result in misleading results.
Major Changes in v1.4
Input File Compatibility with v1.3
There are no expected incompatibilities with input files from version 1.3, but users may notice warning messages because of the transition away from some configuration keywords towards dedicated procedure nodes.
UI
Many improvements in layout, icons, and usability have been made in the main UI. Version 1.4 also begins the long journey towards reimplementing the majority of the UI in QML. At present only the Add Forcefield Terms dialog has been transitioned as a test case, so users may notice some subtle differences in the look & feel compared to the rest of the UI.
TOML-format Input Files
Version 1.4 now has the capability to read and write TOML-formatted input files, although this is not directly visible to the user at present. While the existing "txt"-style files are still the standard, it is intended to move to TOML as the standard, and drop support for txt input files, in version 2.0.
Crystallographic Information File Import
Import of Crystallographic Information File (CIF) files now has preliminary support for generating individual species descriptions for components detected in the packed cell. This should be considered as a fragile feature at present, and may well not work correctly in all cases.
Configuration-related Procedure Nodes
As mentioned above, version 1.4 deprecates (but does not yet remove) several configuration-related keywords in favour of leveraging specialised procedure nodes in the configuration's generator. As such, three new nodes - "Temperature", "SizeFactor", and "InputCoordinates" - have been introduced.
Region Potentials
A new type of global potential type - RegionPotential - has been added, and allows application of a pseudo-potential (based on the magnitude of a user-provided function at that voxel) to be applied and utilised in evolution algorithms and configuration construction.
Modules
Energy
Output on the Energy graph has been fixed to properly show torsion and improper contributions, and to clearly show and define intramolecular (within molecules), cohesive (intermolecular, between molecules), and the total contribution from pair potential terms.
EPSR
The EPSR module has had several improvements including the ability to apply weightings to individual datasets, calculation of R-factors over specific Q-ranges (in addition to the "normal" full Q-range metric), and detection of atom types that should not be considered in the fitting process (e.g. because they are not present in the configuration targeted by the structural modules which EPSR itself is referencing).
Q-Species (New)
A new module to calculate Q-species information for glassy network systems is now available.
Minor Changes in v1.4
- Optimisation: Region generation is now multithreaded.
- Code: Dependent versions of ANTLR and TBB have been updated.
1.4.1
ba695d4
trisyoungs
Tristan Youngs
Version 1.4.1 addressing some issues with the QSpecies module.
Major Changes in v1.4.1
Version 1.4.1 fixes some calculation issues with the QSpecies module where the proportion of Q(0) species was not correctly determined, and which could result in misleading results.
Major Changes in v1.4
Input File Compatibility with v1.3
There are no expected incompatibilities with input files from version 1.3, but users may notice warning messages because of the transition away from some configuration keywords towards dedicated procedure nodes.
UI
Many improvements in layout, icons, and usability have been made in the main UI. Version 1.4 also begins the long journey towards reimplementing the majority of the UI in QML. At present only the Add Forcefield Terms dialog has been transitioned as a test case, so users may notice some subtle differences in the look & feel compared to the rest of the UI.
TOML-format Input Files
Version 1.4 now has the capability to read and write TOML-formatted input files, although this is not directly visible to the user at present. While the existing "txt"-style files are still the standard, it is intended to move to TOML as the standard, and drop support for txt input files, in version 2.0.
Crystallographic Information File Import
Import of Crystallographic Information File (CIF) files now has preliminary support for generating individual species descriptions for components detected in the packed cell. This should be considered as a fragile feature at present, and may well not work correctly in all cases.
Configuration-related Procedure Nodes
As mentioned above, version 1.4 deprecates (but does not yet remove) several configuration-related keywords in favour of leveraging specialised procedure nodes in the configuration's generator. As such, three new nodes - "Temperature", "SizeFactor", and "InputCoordinates" - have been introduced.
Region Potentials
A new type of global potential type - RegionPotential - has been added, and allows application of a pseudo-potential (based on the magnitude of a user-provided function at that voxel) to be applied and utilised in evolution algorithms and configuration construction.
Modules
Energy
Output on the Energy graph has been fixed to properly show torsion and improper contributions, and to clearly show and define intramolecular (within molecules), cohesive (intermolecular, between molecules), and the total contribution from pair potential terms.
EPSR
The EPSR module has had several improvements including the ability to apply weightings to individual datasets, calculation of R-factors over specific Q-ranges (in addition to the "normal" full Q-range metric), and detection of atom types that should not be considered in the fitting process (e.g. because they are not present in the configuration targeted by the structural modules which EPSR itself is referencing).
Q-Species (New)
A new module to calculate Q-species information for glassy network systems is now available.
Minor Changes in v1.4
- Optimisation: Region generation is now multithreaded.
- Code: Dependent versions of ANTLR and TBB have been updated.