disorderedmaterials · trisyoungs · Jun 23, 2026 · Jun 26, 2026 · Jun 26, 2026 · Jun 26, 2026
diff --git a/.github/workflows/_build_and_package.yml b/.github/workflows/_build_and_package.yml
@@ -38,7 +38,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [ "${{ inputs.osxRunner }}", windows-2022 ]
+        os: [ "${{ inputs.osxRunner }}" ]
     runs-on: ${{ matrix.os }}
     steps:
     - name: 'Download Source Tarfiles'
@@ -58,29 +58,3 @@ jobs:
         conanHash: ${{ inputs.conanHash }}
         osxTargetDeploymentVersion: ${{ inputs.osxTargetDeploymentVersion }}
 
-  BuildLinux:
-    strategy:
-      fail-fast: false
-      matrix:
-        target: [ dissolve, dissolve-gui ]
-    runs-on: ubuntu-latest
-    steps:
-    - name: 'Download Source Tarfiles'
-      uses: actions/download-artifact@v4
-      with:
-        name: source
-
-    - name: 'Unpack Source'
-      shell: bash
-      run: tar -xvf dissolve-versioned-source.tar
-
-    - name: "Build, Test, Package (Linux, ${{ matrix.target }})"
-      uses: "./.github/workflows/build"
-      with:
-        target: ${{ matrix.target }}
-        currentVersion: ${{ inputs.currentVersion }}
-        nixHash: ${{ inputs.nixHash }}
-        benchmark: ${{ inputs.benchmark }}
-        publishBenchmarks: ${{ inputs.publishBenchmarks }}
-        osxTargetDeploymentVersion: ${{ inputs.osxTargetDeploymentVersion }}
-
diff --git a/.github/workflows/_checkout.yml b/.github/workflows/_checkout.yml
@@ -6,13 +6,13 @@ on:
     inputs:
       osxRunner:
         type: string
-        default: macos-latest
+        default: macos-26
       osxTargetDeploymentVersion:
         type: string
         default: 13.3
       qtVersion:
         type: string
-        default: 6.4.2
+        default: 6.8.3
       hugoVersion:
         type: string
         default: "0.135.0"

diff --git a/.github/workflows/build/osx/action.yml b/.github/workflows/build/osx/action.yml
@@ -55,6 +55,7 @@ runs:
     shell: bash
     run: |
       export PATH="$(python3 -m site --user-base)/bin:$PATH"
+      aqt list-qt mac desktop
       aqt install-qt --outputdir ${{ runner.temp }}/qt mac desktop ${{ inputs.qtVersion }} -m all
 
   #

diff --git a/.github/workflows/cacheConan.yml b/.github/workflows/cacheConan.yml
@@ -18,7 +18,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [macos-latest, windows-2022]
+        os: [ "${{ inputs.osxRunner }}", windows-2022]
         target: [dissolve-gui]
     runs-on: ${{ matrix.os }}
     steps:

diff --git a/src/base/version.h b/src/base/version.h
@@ -3,9 +3,6 @@
 
 #pragma once
 
-// Forward Declarations
-class CoreData;
-
 // Version Counter
 class VersionCounter
 {

diff --git a/src/classes/configuration.h b/src/classes/configuration.h
@@ -223,10 +223,6 @@ class Configuration : public Serialisable
      * Serialisation
      */
     public:
-    // Write through specified LineParser
-    bool serialise(LineParser &parser) const;
-    // Read from specified LineParser
-    bool deserialise(LineParser &parser, const CoreData &coreData, bool hasPotentials);
     // Express as a serialisable value
     void serialise(std::string tag, SerialisedValue &target) const override;
     // Read values from a serialisable value

diff --git a/src/classes/isotopologue.h b/src/classes/isotopologue.h
@@ -15,7 +15,6 @@
 // Forward Declarations
 class AtomType;
 class Species;
-class CoreData;
 
 /*
  * Isotopologue Definition

diff --git a/src/classes/kVector.h b/src/classes/kVector.h
@@ -8,7 +8,6 @@
 
 // Forward Declarations
 class BraggReflection;
-class CoreData;
 
 // K-Vector
 class KVector

diff --git a/src/classes/species.h b/src/classes/species.h
@@ -109,29 +109,34 @@ class Species : public Serialisable
     // Return vector of SpeciesBond
     std::vector<SpeciesBond> &bonds();
     const std::vector<SpeciesBond> &bonds() const;
-    // Return the SpeciesBond between the specified SpeciesAtom indices, if it exists
-    OptionalReferenceWrapper<SpeciesBond> getBond(const SpeciesAtom *i, const SpeciesAtom *j);
+    // Return the SpeciesBond between the specified SpeciesAtoms / indices, if it exists
+    OptionalReferenceWrapper<const SpeciesBond> getBond(const SpeciesAtom *i, const SpeciesAtom *j) const;
+    OptionalReferenceWrapper<const SpeciesBond> getBond(int i, int j) const;
     // Remove bonds crossing periodic boundaries
     void removePeriodicBonds();
     // Return vector of SpeciesAngle
     std::vector<SpeciesAngle> &angles();
     const std::vector<SpeciesAngle> &angles() const;
-    // Return the SpeciesAngle between the specified SpeciesAtom indices, if it exists
-    OptionalReferenceWrapper<SpeciesAngle> getAngle(const SpeciesAtom *i, const SpeciesAtom *j, const SpeciesAtom *k);
+    // Return the SpeciesAngle between the specified SpeciesAtoms / indices, if it exists
+    OptionalReferenceWrapper<const SpeciesAngle> getAngle(const SpeciesAtom *i, const SpeciesAtom *j,
+                                                          const SpeciesAtom *k) const;
+    OptionalReferenceWrapper<const SpeciesAngle> getAngle(int i, int j, int k) const;
     // Return vector of SpeciesTorsion
     std::vector<SpeciesTorsion> &torsions();
     const std::vector<SpeciesTorsion> &torsions() const;
-    // Return the SpeciesTorsion between the specified SpeciesAtom indices, if it exists
-    OptionalReferenceWrapper<SpeciesTorsion> getTorsion(const SpeciesAtom *i, const SpeciesAtom *j, const SpeciesAtom *k,
-                                                        const SpeciesAtom *l);
+    // Return the SpeciesTorsion between the specified SpeciesAtoms / indices, if it exists
+    OptionalReferenceWrapper<const SpeciesTorsion> getTorsion(const SpeciesAtom *i, const SpeciesAtom *j, const SpeciesAtom *k,
+                                                              const SpeciesAtom *l) const;
+    OptionalReferenceWrapper<const SpeciesTorsion> getTorsion(int i, int j, int k, int l) const;
     // Return vector of SpeciesImproper
     std::vector<SpeciesImproper> &impropers();
     const std::vector<SpeciesImproper> &impropers() const;
     // Add a new improper term between the specified atoms
     SpeciesImproper &addImproper(SpeciesAtom *i, SpeciesAtom *j, SpeciesAtom *k, SpeciesAtom *l);
-    // Return the SpeciesImproper between the specified SpeciesAtom indices, if it exists
-    OptionalReferenceWrapper<SpeciesImproper> getImproper(const SpeciesAtom *i, const SpeciesAtom *j, const SpeciesAtom *k,
-                                                          const SpeciesAtom *l);
+    // Return the SpeciesImproper between the specified SpeciesAtoms /indices, if it exists
+    OptionalReferenceWrapper<const SpeciesImproper> getImproper(const SpeciesAtom *i, const SpeciesAtom *j,
+                                                                const SpeciesAtom *k, const SpeciesAtom *l) const;
+    OptionalReferenceWrapper<const SpeciesImproper> getImproper(int i, int j, int k, int l) const;
     // Clear forcefield data from intramolecular terms
     void clearIntramolecularForcefieldTerms();
 

diff --git a/src/classes/speciesAtom.h b/src/classes/speciesAtom.h
@@ -13,7 +13,6 @@
 
 // Forward Declarations
 class AtomType;
-class CoreData;
 class SpeciesAngle;
 class SpeciesBond;
 class SpeciesImproper;

diff --git a/src/classes/speciesIntra.h b/src/classes/speciesIntra.h
@@ -23,6 +23,7 @@ template <class Intra, class Functions> class SpeciesIntra : public Serialisable
     SpeciesIntra(SpeciesIntra &&source) = delete;
     SpeciesIntra &operator=(const SpeciesIntra &source)
     {
+        parent_ = source.parent_;
         interactionPotential_ = source.interactionPotential_;
         commonTerm_ = source.commonTerm_;
         attached_[0] = source.attached_[0];

diff --git a/src/classes/speciesSite.h b/src/classes/speciesSite.h
@@ -187,7 +187,7 @@ class SpeciesSite : public Serialisable
     // Express as a serialisable value
     void serialise(std::string tag, SerialisedValue &target) const override;
     // Read values from a serialisable value
-    void deserialise(const SerialisedValue &node);
+    void deserialise(const SerialisedValue &node) override;
 };
 
 template <> struct Context<const SpeciesSite *>

diff --git a/src/classes/species_intra.cpp b/src/classes/species_intra.cpp
@@ -14,14 +14,18 @@ std::vector<SpeciesBond> &Species::bonds() { return bonds_; }
 const std::vector<SpeciesBond> &Species::bonds() const { return bonds_; }
 
 // Return the SpeciesBond between the specified SpeciesAtoms, if it exists
-OptionalReferenceWrapper<SpeciesBond> Species::getBond(const SpeciesAtom *i, const SpeciesAtom *j)
+OptionalReferenceWrapper<const SpeciesBond> Species::getBond(const SpeciesAtom *i, const SpeciesAtom *j) const
 {
     auto it = std::find_if(bonds_.begin(), bonds_.end(), [i, j](auto &bond) { return bond.matches(i, j); });
     if (it == bonds_.end())
         return {};
 
     return *it;
 }
+OptionalReferenceWrapper<const SpeciesBond> Species::getBond(int i, int j) const
+{
+    return getBond(&atoms_.at(i), &atoms_.at(j));
+}
 
 // Remove bonds crossing periodic boundaries
 void Species::removePeriodicBonds()
@@ -46,23 +50,28 @@ std::vector<SpeciesAngle> &Species::angles() { return angles_; }
 const std::vector<SpeciesAngle> &Species::angles() const { return angles_; }
 
 // Return the SpeciesAngle between the specified SpeciesAtoms, if it exists
-OptionalReferenceWrapper<SpeciesAngle> Species::getAngle(const SpeciesAtom *i, const SpeciesAtom *j, const SpeciesAtom *k)
+OptionalReferenceWrapper<const SpeciesAngle> Species::getAngle(const SpeciesAtom *i, const SpeciesAtom *j,
+                                                               const SpeciesAtom *k) const
 {
     auto it = std::find_if(angles_.begin(), angles_.end(), [i, j, k](auto &angle) { return angle.matches(i, j, k); });
     if (it == angles_.end())
         return {};
 
     return *it;
 }
+OptionalReferenceWrapper<const SpeciesAngle> Species::getAngle(int i, int j, int k) const
+{
+    return getAngle(&atoms_.at(i), &atoms_.at(j), &atoms_.at(k));
+}
 
 // Return vector of SpeciesTorsions
 std::vector<SpeciesTorsion> &Species::torsions() { return torsions_; }
 
 const std::vector<SpeciesTorsion> &Species::torsions() const { return torsions_; }
 
 // Return the SpeciesTorsion between the specified SpeciesAtoms, if it exists
-OptionalReferenceWrapper<SpeciesTorsion> Species::getTorsion(const SpeciesAtom *i, const SpeciesAtom *j, const SpeciesAtom *k,
-                                                             const SpeciesAtom *l)
+OptionalReferenceWrapper<const SpeciesTorsion> Species::getTorsion(const SpeciesAtom *i, const SpeciesAtom *j,
+                                                                   const SpeciesAtom *k, const SpeciesAtom *l) const
 {
     auto it =
         std::find_if(torsions_.begin(), torsions_.end(), [i, j, k, l](auto &torsion) { return torsion.matches(i, j, k, l); });
@@ -71,6 +80,10 @@ OptionalReferenceWrapper<SpeciesTorsion> Species::getTorsion(const SpeciesAtom *
 
     return *it;
 }
+OptionalReferenceWrapper<const SpeciesTorsion> Species::getTorsion(int i, int j, int k, int l) const
+{
+    return getTorsion(&atoms_.at(i), &atoms_.at(j), &atoms_.at(k), &atoms_.at(l));
+}
 
 // Return vector of SpeciesImproper
 std::vector<SpeciesImproper> &Species::impropers() { return impropers_; }
@@ -80,10 +93,6 @@ const std::vector<SpeciesImproper> &Species::impropers() const { return improper
 // Add a new improper term between the specified atoms
 SpeciesImproper &Species::addImproper(SpeciesAtom *i, SpeciesAtom *j, SpeciesAtom *k, SpeciesAtom *l)
 {
-    auto optImproper = getImproper(i, j, k, l);
-    if (optImproper)
-        return *optImproper;
-
     auto &improper = impropers_.emplace_back(this, i, j, k, l);
 
     // Must inform the atoms now that they are involved in a new improper
@@ -96,8 +105,8 @@ SpeciesImproper &Species::addImproper(SpeciesAtom *i, SpeciesAtom *j, SpeciesAto
 }
 
 // Return the SpeciesImproper between the specified SpeciesAtoms, if it exists
-OptionalReferenceWrapper<SpeciesImproper> Species::getImproper(const SpeciesAtom *i, const SpeciesAtom *j, const SpeciesAtom *k,
-                                                               const SpeciesAtom *l)
+OptionalReferenceWrapper<const SpeciesImproper> Species::getImproper(const SpeciesAtom *i, const SpeciesAtom *j,
+                                                                     const SpeciesAtom *k, const SpeciesAtom *l) const
 {
     auto it = std::find_if(impropers_.begin(), impropers_.end(),
                            [i, j, k, l](auto &improper) { return improper.matches(i, j, k, l); });
@@ -106,6 +115,10 @@ OptionalReferenceWrapper<SpeciesImproper> Species::getImproper(const SpeciesAtom
 
     return *it;
 }
+OptionalReferenceWrapper<const SpeciesImproper> Species::getImproper(int i, int j, int k, int l) const
+{
+    return getImproper(&atoms_.at(i), &atoms_.at(j), &atoms_.at(k), &atoms_.at(l));
+}
 
 // Clear intramolecular forcefield terms
 void Species::clearIntramolecularForcefieldTerms()

diff --git a/src/gui/getConfigurationNameDialog.h b/src/gui/getConfigurationNameDialog.h
@@ -7,7 +7,6 @@
 #include <QDialog>
 
 // Forward Declarations
-class CoreData;
 class Configuration;
 
 // Get Configuration Name Dialog

diff --git a/src/gui/getModuleLayerNameDialog.h b/src/gui/getModuleLayerNameDialog.h
@@ -7,7 +7,6 @@
 #include <QDialog>
 
 // Forward Declarations
-class CoreData;
 class ModuleLayer;
 
 // Get Layer Name Dialog

diff --git a/src/gui/getSpeciesNameDialog.h b/src/gui/getSpeciesNameDialog.h
@@ -7,7 +7,6 @@
 #include <QDialog>
 
 // Forward Declarations
-class CoreData;
 class Species;
 
 // Get Species Name Dialog

diff --git a/src/gui/getTabNameDialog.h b/src/gui/getTabNameDialog.h
@@ -7,7 +7,6 @@
 #include <QDialog>
 
 // Forward Declarations
-class CoreData;
 class MainTab;
 
 // Get MainTab Name Dialog

diff --git a/src/math/sampledDouble.h b/src/math/sampledDouble.h
@@ -6,7 +6,6 @@
 #include "base/serialiser.h"
 
 // Forward Declarations
-class CoreData;
 class LineParser;
 class ProcessPool;
 

diff --git a/src/math/sampledVector.h b/src/math/sampledVector.h
@@ -7,7 +7,6 @@
 #include <vector>
 
 // Forward Declarations
-class CoreData;
 class LineParser;
 
 // Vector of double values with sampling