Merge branch 'develop' into apple-silicon

.github/workflows/build/osx/action.yml

@@ -24,7 +24,8 @@ runs:
       python-version: ${{ env.pythonVersion }}
 
   - name: Install Homebrew Dependencies for Intel
-    if: ${{ inputs.cacheOnly == 'false' && env.CMAKE_TARGET == 'x86_64' }}
+
+    if: ${{ inputs.cacheOnly == 'false' && env.OSX_CMAKE_TARGET == 'x86_64' }}
     shell: bash
     run: |
 
@@ -56,6 +57,17 @@ runs:
   # Main Build
   #
 
+
+#  - name: Retrieve Conan Cache
+#    id: cache-conan
+#    uses: actions/cache@v3
+#    with:
+#      key: osx-conan-${{ env.conanHash }}
+#      path: |
+#        ~/.conan
+#        ~/.conancache
+
+
   - name: Install Conan Dependencies
     shell: bash
     run: |
@@ -66,7 +78,9 @@ runs:
 
       mkdir build && cd build
       conan config set storage.download_cache="${GITHUB_WORKSPACE}/.conancache"
-      conan install .. --build missing -s arch=x86_64
+
+      conan install .. --build missing -s arch=${{ env.OSX_CONAN_TARGET }}
+  
 
   - name: Build
     if: ${{ inputs.cacheOnly == 'false' }}
@@ -78,19 +92,22 @@ runs:
       export PATH="$(python3 -m site --user-base)/bin:$PATH"
       Qt6_DIR=${{ runner.temp }}/qt/${{ env.qtVersion }}/macos/lib/cmake/Qt6
       QT_BASE_DIR=${{ runner.temp }}/qt/${{ env.qtVersion }}/macos
-      ANTLR_EXE=/usr/local/Cellar/antlr/4.13.1/antlr-4.13.1-complete.jar
+
+      ANTLR_EXE=/usr/local/Cellar/antlr/${{ env.antlrVersion }}/antlr-${{ env.antlrVersion }}-complete.jar
       echo "Detected ANTLR exe as [$ANTLR_EXE]"
       echo "JAVA HOME: $JAVA_HOME_21_X64"
 
       # Build
       cd build
-      cmake -G Ninja -DGUI:bool=true -DMULTI_THREADING:bool=${{ inputs.threading }} -DJava_JAVA_EXECUTABLE:path=$JAVA_HOME_21_X64/bin/java -DANTLR_EXECUTABLE:string=$ANTLR_EXE -DFTGL_INCLUDE_DIR:path=/usr/local/Cellar/ftgl/2.1.3-rc5/include -DFTGL_LIBRARY:path=/usr/local/Cellar/ftgl/2.1.3-rc5/lib -DCMAKE_OSX_ARCHITECTURES:string="x86_64" ${{ inputs.extraCMakeFlags }} -DQT_BASE_DIR=$QT_BASE_DIR ../
+
+      cmake -G Ninja -DGUI:bool=true -DMULTI_THREADING:bool=${{ inputs.threading }} -DJava_JAVA_EXECUTABLE:path=$JAVA_HOME_21_X64/bin/java -DANTLR_EXECUTABLE:string=$ANTLR_EXE -DCMAKE_OSX_ARCHITECTURES:string="${{ env.OSX_CMAKE_TARGET }}" ${{ inputs.extraCMakeFlags }} -DQT_BASE_DIR=$QT_BASE_DIR ../
       cmake --build . --config Release
       cd ../
 
       # Deploy Conan dependencies for ease
       mkdir deploy && cd deploy
-      conan install .. -g deploy -s arch=x86_64
+
+      conan install .. -g deploy -s arch=${{ env.OSX_CONAN_TARGET }}
 
   - name: Upload Raw Build Artifacts
     if: ${{ inputs.cacheOnly == 'false' }}

.github/workflows/build/windows/action.yml

@@ -128,7 +128,8 @@ runs:
     shell: bash
     run: |
       set -ex
-      wget https://www.antlr.org/download/antlr-4.13.1-complete.jar -Oantlr-4.13.1-complete.jar
+
+      wget https://www.antlr.org/download/antlr-${{ env.antlrVersion }}-complete.jar -Oantlr-${{ env.antlrVersion }}-complete.jar
       wget https://download.oracle.com/java/21/latest/jdk-21_windows-x64_bin.zip -Ojava.zip
       unzip java.zip
       
@@ -167,7 +168,7 @@ runs:
     run: |
       # Setup environment
       Qt6_DIR="${RUNNER_TEMP}\qt\${{ env.qtVersion }}\msvc2019_64"
-      ANTLR_EXE="${RUNNER_TEMP}\antlr-4.13.1-complete.jar"
+      ANTLR_EXE="${RUNNER_TEMP}\antlr-${{ env.antlrVersion }}-complete.jar"
       export PATH="${Qt6_DIR}\bin;$PATH"
       INCLUDE="${RUNNER_TEMP}\freetype-latest;$INCLUDE"
       LIB="${RUNNER_TEMP}\freetype-install\lib;${RUNNER_TEMP}\freetype-install\bin;$LIB"

.github/workflows/continuous.yml

@@ -37,14 +37,14 @@ jobs:
           - os: macos-latest
             cmake_target: arm64
             conan_target: armv8
-          - os: macos-latest
-            cmake_target: x86_64
-            conan_target: x86_64
-          - os: windows-latest
+          #- os: macos-latest
+          #  cmake_target: x86_64
+          #  conan_target: x86_64
+          #- os: windows-latest
     runs-on: ${{ matrix.os }}
     env:
-      CMAKE_TARGET: ${{ matrix.cmake_target }}
-      CONAN_TARGET: ${{ matrix.conan_target }}
+      OSX_CMAKE_TARGET: ${{ matrix.osx_cmake_target }}
+      OSX_CONAN_TARGET: ${{ matrix.osx_conan_target }}
     steps:
       - name: Checkout
         uses: actions/checkout@v3
@@ -57,6 +57,7 @@ jobs:
 
   BuildLinux:
     needs: QC
+    if: false
     strategy:
       fail-fast: false
       matrix:
@@ -75,22 +76,23 @@ jobs:
         target: ${{ matrix.target }}
 
   Package:
-    needs: [ Build, BuildLinux ]
+    #needs: [ Build, BuildLinux ]
+    needs: [ Build ]
     strategy:
       fail-fast: false
       matrix:
         include:
           - os: macos-latest
             cmake_target: arm64
             conan_target: armv8
-          - os: macos-latest
-            cmake_target: x86_64
-            conan_target: x86_64
-          - os: windows-latest
+          #- os: macos-latest
+          #  cmake_target: x86_64
+          #  conan_target: x86_64
+          #- os: windows-latest
     runs-on: ${{ matrix.os }}
     env:
-      CMAKE_TARGET: ${{ matrix.cmake_target }}
-      CONAN_TARGET: ${{ matrix.conan_target }}
+      OSX_CMAKE_TARGET: ${{ matrix.osx_cmake_target }}
+      OSX_CONAN_TARGET: ${{ matrix.osx_conan_target }}
     steps:
       - name: Checkout
         uses: actions/checkout@v3

.github/workflows/package/osx/action.yml

@@ -42,7 +42,7 @@ runs:
       export PATH="$(python3 -m site --user-base)/bin:$PATH"
 
       # Handle ANTLR & TBB
-      cp ./deploy/antlr4-cppruntime/lib/libantlr4-runtime.4.13.1.dylib /usr/local/lib/libantlr4-runtime.4.13.1.dylib
+      cp ./deploy/antlr4-cppruntime/lib/libantlr4-runtime.*.dylib /usr/local/lib
       cp ./deploy/antlr4-cppruntime/lib/libantlr4-runtime.dylib /usr/local/lib/libantlr4-runtime.dylib
 
       for FILE in ./deploy/onetbb/lib/*.dylib; do

.github/workflows/pr.yml

@@ -34,14 +34,17 @@ jobs:
       fail-fast: false
       matrix:
         include:
-          - os: macos-latest
-            target: 'arm64'
+           - os: macos-latest
+            osx_cmake_target: arm64
+            osx_conan_target: armv8
           #- os: macos-latest
-          #  target: 'x86_64'
+          #  cmake_target: x86_64
+          #  conan_target: x86_64
           #- os: windows-latest
     runs-on: ${{ matrix.os }}
     env:
-      OSX_TARGET: ${{ matrix.target }}
+      OSX_CMAKE_TARGET: ${{ matrix.osx_cmake_target }}
+      OSX_CONAN_TARGET: ${{ matrix.osx_conan_target }}
     steps:
       - name: Checkout
         uses: actions/checkout@v3
@@ -80,6 +83,9 @@ jobs:
         os: [ macos-latest]
         #os: [ macos-latest, windows-latest ]
     runs-on: ${{ matrix.os }}
+    env:
+      OSX_CMAKE_TARGET: ${{ matrix.osx_cmake_target }}
+      OSX_CONAN_TARGET: ${{ matrix.osx_conan_target }}
     steps:
       - name: Checkout
         uses: actions/checkout@v3

.github/workflows/release.yml

@@ -32,14 +32,17 @@ jobs:
       fail-fast: false
       matrix:
         include:
-          - os: macos-latest
-            cmake_target: x86_64
-            conan_target: x86_64
-          - os: windows-latest
+           - os: macos-latest
+            osx_cmake_target: arm64
+            osx_conan_target: armv8
+          #- os: macos-latest
+          #  cmake_target: x86_64
+          #  conan_target: x86_64
+          #- os: windows-latest
     runs-on: ${{ matrix.os }}
     env:
-      CMAKE_TARGET: ${{ matrix.cmake_target }}
-      CONAN_TARGET: ${{ matrix.conan_target }}
+      OSX_CMAKE_TARGET: ${{ matrix.osx_cmake_target }}
+      OSX_CONAN_TARGET: ${{ matrix.osx_conan_target }}
     steps:
       - name: Checkout
         uses: actions/checkout@v3
@@ -75,14 +78,17 @@ jobs:
       fail-fast: false
       matrix:
         include:
-          - os: macos-latest
-            cmake_target: x86_64
-            conan_target: x86_64
-          - os: windows-latest
+           - os: macos-latest
+            osx_cmake_target: arm64
+            osx_conan_target: armv8
+          #- os: macos-latest
+          #  cmake_target: x86_64
+          #  conan_target: x86_64
+          #- os: windows-latest
     runs-on: ${{ matrix.os }}
     env:
-      CMAKE_TARGET: ${{ matrix.cmake_target }}
-      CONAN_TARGET: ${{ matrix.conan_target }}
+      OSX_CMAKE_TARGET: ${{ matrix.osx_cmake_target }}
+      OSX_CONAN_TARGET: ${{ matrix.osx_conan_target }}
     steps:
       - name: Checkout
         uses: actions/checkout@v3

.github/workflows/setup/action.yml

@@ -42,6 +42,14 @@ runs:
         echo "dissolveMajorVersion=${DISSOLVE_MAJOR}" >> ${GITHUB_ENV}
         echo "dissolveMinorVersion=${DISSOLVE_MINOR}" >> ${GITHUB_ENV}
         echo "dissolvePatchVersion=${DISSOLVE_PATCH}" >> ${GITHUB_ENV}
+    
+    - name: Get package versions
+      shell: bash
+      run: |
+        ANTLR_VERSION=$(cat conanfile.txt | sed -n -e 's%^.*antlr4-cppruntime/%%p')
+        echo "antlrVersion=${ANTLR_VERSION}" >> ${GITHUB_ENV}
+
+
 
     - name: Install Dependencies (OSX)
       if: ${{ runner.os == 'macos' }}

.gitignore

@@ -31,6 +31,7 @@ build-*/
 *swp
 changes
 *.tokens
+.gdb_history
 
 # Example files
 *.beat

CMakeLists.txt

@@ -54,12 +54,12 @@ option(MULTI_THREADING "Enable threading using tbb" ON)
 if(MULTI_THREADING)
   add_definitions("-DMULTITHREADING")
   if(CONAN)
-    include_directories(${CONAN_INCLUDE_DIRS_ONETBB})
-    include_directories(${CONAN_INCLUDE_DIRS_ONEDPL})
+    include_directories(CONAN_INCLUDE_DIRS_ONETBB)
+    include_directories(CONAN_INCLUDE_DIRS_ONEDPL)
     set(THREADING_LINK_LIBS ${THREADING_LINK_LIBS} CONAN_PKG::onetbb)
-    if(WIN32 OR APPLE)
+    if(WIN32)
       set(THREADING_LINK_LIBS ${THREADING_LINK_LIBS} CONAN_PKG::onedpl)
-    endif()
+    endif(WIN32)
   else(CONAN)
     set(THREADING_LINK_LIBS ${THREADING_LINK_LIBS} $ENV{THREADING_LINK_LIBS})
   endif(CONAN)
@@ -104,6 +104,7 @@ if(GUI)
     # Add extra functions
     include(FindFTGL)
     find_package(FTGL REQUIRED)
+    find_package(Freetype REQUIRED)
   endif()
   add_definitions(-DQT_NO_KEYWORDS)
 

README.md

@@ -1,6 +1,6 @@
 ![Dissolve's Logo](icon/logo.png)
 
-_Last Release: 1.3.3, Tuesday 15th August 2023_
+_Last Release: 1.4.0, Friday 12th January 2024_
 
 _Release Build::_ [![Release Build Status](https://github.com/disorderedmaterials/dissolve/actions/workflows/release.yml/badge.svg)](https://github.com/disorderedmaterials/dissolve/actions/workflows/release.yml)
 _Development Build::_ [![Development Build Status](https://github.com/disorderedmaterials/dissolve/actions/workflows/continuous.yml/badge.svg)](https://github.com/disorderedmaterials/dissolve/actions/workflows/continuous.yml)

benchmark/array/array_benchmark.cpp

@@ -1,5 +1,5 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
-// Copyright (c) 2023 Team Dissolve and contributors
+// Copyright (c) 2024 Team Dissolve and contributors
 
 #include "benchmark/benchmark.h"
 #include "math/data1D.h"

benchmark/benchmarks.cpp

@@ -1,5 +1,5 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
-// Copyright (c) 2023 Team Dissolve and contributors
+// Copyright (c) 2024 Team Dissolve and contributors
 
 #include "benchmark/benchmark.h"
 

benchmark/box/box_benchmark.cpp

@@ -1,5 +1,5 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
-// Copyright (c) 2023 Team Dissolve and contributors
+// Copyright (c) 2024 Team Dissolve and contributors
 
 #include "benchmark/benchmark.h"
 #include "classes/box.h"

benchmark/calculate_gr/calculate_gr_benchmark.cpp

@@ -1,5 +1,5 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
-// Copyright (c) 2023 Team Dissolve and contributors
+// Copyright (c) 2024 Team Dissolve and contributors
 
 #include "benchmark/benchmark.h"
 #include "common/problems.h"

benchmark/common/problems.h

@@ -1,5 +1,5 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
-// Copyright (c) 2023 Team Dissolve and contributors
+// Copyright (c) 2024 Team Dissolve and contributors
 
 #pragma once
 

benchmark/energy/energy_benchmark.cpp

@@ -1,5 +1,5 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
-// Copyright (c) 2023 Team Dissolve and contributors
+// Copyright (c) 2024 Team Dissolve and contributors
 
 #include "benchmark/benchmark.h"
 #include "classes/cell.h"

benchmark/forces/forces_benchmark.cpp

@@ -1,5 +1,5 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
-// Copyright (c) 2023 Team Dissolve and contributors
+// Copyright (c) 2024 Team Dissolve and contributors
 
 #include "benchmark/benchmark.h"
 #include "classes/cell.h"

benchmark/histogram/histogram_benchmark.cpp

@@ -1,5 +1,5 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
-// Copyright (c) 2023 Team Dissolve and contributors
+// Copyright (c) 2024 Team Dissolve and contributors
 
 #include "benchmark/benchmark.h"
 #include "math/histogram1D.h"

benchmark/math/math_benchmark.cpp

@@ -1,5 +1,5 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
-// Copyright (c) 2023 Team Dissolve and contributors
+// Copyright (c) 2024 Team Dissolve and contributors
 
 #include "benchmark/benchmark.h"
 #include "math/interpolator.h"

benchmark/region/region_benchmark.cpp

@@ -1,5 +1,5 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
-// Copyright (c) 2023 Team Dissolve and contributors
+// Copyright (c) 2024 Team Dissolve and contributors
 
 #include "benchmark/benchmark.h"
 #include "classes/box.h"

cmake/Modules/FindANTLR.cmake

@@ -6,7 +6,7 @@ find_package(Java 11 QUIET COMPONENTS Runtime)
 
 if(NOT ANTLR_EXECUTABLE)
   find_program(ANTLR_EXECUTABLE
-               NAMES antlr4 antlr.jar antlr4.jar antlr-4.jar antlr-4.13.1-complete.jar)
+               NAMES antlr4 antlr.jar antlr4.jar antlr-4.jar)
 endif()
 
 # Set command to run

conanfile.txt

@@ -14,4 +14,4 @@ cmake
 [options]
 fmt:header_only=True
 pugixml:header_only=False
-antlr4-cppruntime:shared=True
+antlr4-cppruntime:shared=True