Merge branch 'main' into wip/backport-transport

Author: andy

CMakeLists.txt

@@ -1693,10 +1693,10 @@ if(PYTHON3_EXECUTABLE)
       ecceutil ${XercesC_LIBRARIES})
   endif()
 
-  # tests/launch -- submit one real MOPAC job on localhost/Shell through
-  # the real Launch class and assert it reaches "completed" (#107 A).
-  # launchjob is a test driver and is not installed.  The suite SKIPs
-  # (exit 77) when MOPAC, csh or the data-server prerequisites are absent.
+  # tests/launch -- submit real jobs on localhost/Shell through the real
+  # Launch class and assert they reach "completed".  launchjob is a test
+  # driver and is not installed.  The suites SKIP (77) when a prerequisite
+  # is absent.
   add_executable(launchjob tests/launch/launchjob.C)
   target_include_directories(launchjob PRIVATE ${XercesC_INCLUDE_DIRS})
   target_link_libraries(launchjob PRIVATE
@@ -1708,4 +1708,13 @@ if(PYTHON3_EXECUTABLE)
                    --build ${CMAKE_BINARY_DIR}
            WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/tests/launch)
   set_tests_properties(launch PROPERTIES TIMEOUT 900 SKIP_RETURN_CODE 77)
+
+  # tests/teaching -- introductory chemistry teaching calculations run end
+  # to end through Launch, with NWChem, and checked against known answers.
+  add_test(NAME teaching
+           COMMAND ${PYTHON3_EXECUTABLE}
+                   ${CMAKE_CURRENT_SOURCE_DIR}/tests/teaching/run_tests.py
+                   --build ${CMAKE_BINARY_DIR} --jobs 4
+           WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/tests/teaching)
+  set_tests_properties(teaching PROPERTIES TIMEOUT 7200 SKIP_RETURN_CODE 77)
 endif()

scripts/parsers/ai.nwchem

@@ -1952,6 +1952,9 @@ sub DispersionCorrection {
       && $dispersionModel{$choice} ne "") {
     $result = "disp " . $dispersionModel{$choice};
   }
+  # The engine keeps the template line unless $_ is set, as the other
+  # resolvers do; without it "##DispersionCorrection##" stayed in the deck.
+  $_ = $result;
   return $result;
 }
 

src/apps/calced/CalcEd.C

@@ -121,6 +121,11 @@ const char* CalcEd::p_BASIS_QUICK_PICKS[] = {
   "DZVP (DFT Orbital)", "DZVP2 (DFT Orbital)", "TZVP (DFT Orbital)" // len(3)
 }; // len(18)
 
+// Both the menu and its event range follow the list, so an entry added to it
+// can't be left out of one of them (TZVP was, with a hardcoded 17).
+#define BASIS_QUICK_COUNT \
+    ((int)(sizeof(p_BASIS_QUICK_PICKS) / sizeof(p_BASIS_QUICK_PICKS[0])))
+
 
 CalcEd::CalcEd( )
   : CalcEdGUI(),
@@ -1037,7 +1042,7 @@ void CalcEd::OnCheckboxCalcedIrreducibleClick( wxCommandEvent& event )
 void CalcEd::OnButtonCalcedBasisQuickClick( wxCommandEvent& event )
 {
   wxMenu menu;
-  for (int i = 0; i < 17; i++) {
+  for (int i = 0; i < BASIS_QUICK_COUNT; i++) {
     if (strcmp(p_BASIS_QUICK_PICKS[i], "-") == 0) {
       menu.AppendSeparator();
     } else {
@@ -1668,7 +1673,7 @@ void CalcEd::CreateControls()
   replaceBuilderButton();
   replaceBasisSetButton();
 
-  Connect( 100000, 100016, wxEVT_COMMAND_MENU_SELECTED,
+  Connect( 100000, 100000 + BASIS_QUICK_COUNT - 1, wxEVT_COMMAND_MENU_SELECTED,
            wxCommandEventHandler( CalcEd::OnMenuCalcedBasisSetSelected ) );
 }