Move Gaussian and Slater concurrent classes to qtgui for orbital table

Signed-off-by: Geoff Hutchison <[email protected]>
ghutchis · Dec 26, 2024 · c7e3710 · c7e3710 · github-actions · Dec 26, 2024
1 parent f44e222
commit c7e3710
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Showing 15 changed files with 429 additions and 593 deletions.
diff --git a/avogadro/io/cjsonformat.cpp b/avogadro/io/cjsonformat.cpp
@@ -417,6 +417,13 @@ bool CjsonFormat::deserialize(std::istream& file, Molecule& molecule,
           numArray.push_back(static_cast<unsigned int>(number));
         basis->setMolecularOrbitalNumber(numArray);
       }
+      json symmetryLabels = orbitals["symmetries"];
+      if (symmetryLabels.is_array()) {
+        std::vector<std::string> symArray;
+        for (auto& sym : symmetryLabels)
+          symArray.push_back(sym);
+        basis->setSymmetryLabels(symArray);
+      }
       json moCoefficients = orbitals["moCoefficients"];
       json moCoefficientsA = orbitals["alphaCoefficients"];
       json moCoefficientsB = orbitals["betaCoefficients"];

diff --git a/avogadro/qtgui/CMakeLists.txt b/avogadro/qtgui/CMakeLists.txt
@@ -1,7 +1,7 @@
 if(QT_VERSION EQUAL 6)
-  find_package(Qt6 COMPONENTS Widgets REQUIRED)
+  find_package(Qt6 COMPONENTS Widgets Concurrent REQUIRED)
 else()
-  find_package(Qt5 COMPONENTS Widgets REQUIRED)
+  find_package(Qt5 COMPONENTS Widgets Concurrent REQUIRED)
 endif()
 
 # Provide some simple API to find the plugins, scripts, etc.
@@ -40,6 +40,7 @@ avogadro_headers(QtGui
   extensionplugin.h
   filebrowsewidget.h
   fileformatdialog.h
+  gaussiansetconcurrent.h
   generichighlighter.h
   hydrogentools.h
   insertfragmentdialog.h
@@ -62,6 +63,7 @@ avogadro_headers(QtGui
   sceneplugin.h
   scenepluginmodel.h
   scriptloader.h
+  slatersetconcurrent.h
   sortfiltertreeproxymodel.h
   toolplugin.h
   utilities.h
@@ -79,6 +81,7 @@ target_sources(QtGui PRIVATE
   extensionplugin.cpp
   filebrowsewidget.cpp
   fileformatdialog.cpp
+  gaussiansetconcurrent.cpp
   generichighlighter.cpp
   hydrogentools.cpp
   insertfragmentdialog.cpp
@@ -100,6 +103,7 @@ target_sources(QtGui PRIVATE
   sceneplugin.cpp
   scenepluginmodel.cpp
   scriptloader.cpp
+  slatersetconcurrent.cpp
   sortfiltertreeproxymodel.cpp
   toolplugin.cpp
   utilities.cpp
@@ -120,4 +124,4 @@ qt_add_resources(RC_SOURCES ${RCS})
 target_sources(QtGui PRIVATE ${RC_SOURCES})
 
 avogadro_add_library(QtGui)
-target_link_libraries(QtGui PUBLIC Avogadro::IO Qt::Widgets)
+target_link_libraries(QtGui PUBLIC Avogadro::IO Qt::Widgets Qt::Concurrent)
diff --git a/avogadro/qtplugins/surfaces/CMakeLists.txt b/avogadro/qtplugins/surfaces/CMakeLists.txt
@@ -3,8 +3,6 @@ if(QT_VERSION EQUAL 6)
 endif()
 
 set(surfaces_srcs
-  gaussiansetconcurrent.cpp
-  slatersetconcurrent.cpp
   surfacedialog.cpp
   surfaces.cpp
 )

diff --git a/avogadro/qtplugins/surfaces/gaussiansetconcurrent.cpp b/avogadro/qtplugins/surfaces/gaussiansetconcurrent.cpp
diff --git a/avogadro/qtplugins/surfaces/gaussiansetconcurrent.h b/avogadro/qtplugins/surfaces/gaussiansetconcurrent.h