@@ -14,7 +14,7 @@ button, so a GROMACS Optimize showed "NWChem M..." clipped.
 (NWChem MD tasks are `NWChemMD`, their study `MDStudy`); `shortLabel`
 drops a trailing " Editor"; the button's width is its label's and the
 panel gives all its buttons the widest one, so the property columns still
-line up. The menu items ("NWChem MD Optimize &Editor...") still say NWChem.
+line up. The Tools menu items get the same substitution (`CalcMgr::getToolsMenu`); the hook `toolsmenu <url>` lists them.
 
 Check: the Organizer hook `summary <url>` (ECCE_TEST_ORGANIZER) lists
 `tool=<label>` per button, with `:clipped` when the label is wider than
 
@@ -217,6 +217,18 @@ bool Builder::traceStressCommand(SceneScript& s, const vector<string>& w)
     return true;
   }
 
+  //  "gttitle <text>": the plot's title contains <text> (the series shown).
+  if (c == "gttitle" && w.size() >= 2) {
+    ewxPlotCtrl *plot = plotOf(gt);
+    string want = w[1];
+    for (size_t i = 2; i < w.size(); i++) want += " " + w[i];
+    if (!plot) return s.fail("gttitle: no plot");
+    string title = string(plot->GetPlotTitle().ToUTF8());
+    if (title.find(want) == string::npos)
+      return s.fail("gttitle: plot shows '" + title + "', want '" + want + "'");
+    return true;
+  }
+
   //  "gtpick <step|mid|last>": click the plot where that step's point is
   //  drawn (zero-based; mid and last of the plotted points), as a user does; the molecule on screen must then be the
   //  one the trace holds for that step.
 
@@ -72,6 +72,7 @@ GeomTracePropertyPanel::GeomTracePropertyPanel()
     p_recompute(false),
     p_fold(true),
     p_currentProp(""),
+    p_propChosen(false),
     p_importantProps(),
     p_keyToId(),
     p_idToKey()
@@ -89,6 +90,7 @@ GeomTracePropertyPanel::GeomTracePropertyPanel(IPropCalculation *calculation,
     p_recompute(false),
     p_fold(false),
     p_currentProp(""),
+    p_propChosen(false),
     p_importantProps(),
     p_keyToId(),
     p_idToKey()
@@ -247,7 +249,11 @@ void GeomTracePropertyPanel::restoreSettings()
   config->Read("GeomTrace/Delay",&p_delay,500);
   p_currentProp = config->Read("GeomTrace/Prop","");
   if (p_currentProp.empty() || !getCalculation()->getProperty(p_currentProp)) {
-    // find first important prop that actually exists to fill plot
+    // Open on the total energy when there is one; else the first series.
+    if (getCalculation()->getProperty("TEVEC") && p_keyToId.count("TEVEC")) {
+      p_currentProp = "TEVEC";
+      return;
+    }
     map<string,wxWindowID>::iterator string_to_id_it;
     for (string_to_id_it = p_keyToId.begin();
             string_to_id_it != p_keyToId.end();
@@ -267,7 +273,8 @@ void GeomTracePropertyPanel::saveSettings()
   config->Write("GeomTrace/Recompute", p_recompute);
   config->Write("GeomTrace/Fold", p_fold);
   config->Write("GeomTrace/Delay", p_delay);
-  config->Write("GeomTrace/Prop", wxString(p_currentProp));
+  if (p_propChosen)
+    config->Write("GeomTrace/Prop", wxString(p_currentProp));
 }
 
 
@@ -341,6 +348,7 @@ void GeomTracePropertyPanel::OnToolClick(wxCommandEvent& event)
     p_fold = event.IsChecked();
   } else {
     p_currentProp = p_idToKey[event.GetId()];
+    p_propChosen = true;
     fillPlot();
   }
   saveSettings();
 
@@ -77,6 +77,7 @@ class GeomTracePropertyPanel : public VizPropertyPanel,
     bool p_fold;
 
     string p_currentProp;
+    bool p_propChosen;     // the user picked the series (so it is remembered)
 
     vector<string> p_importantProps;
     map<string,wxWindowID> p_keyToId;
 
@@ -271,9 +271,6 @@ void MoCoeffs::showCoeffs(ICalculation *expt, int moNum,
 #endif 
 
       size_t numFuncTypes;  // length of funcTypes array ==> # of funs in a GBS 
-      size_t idxAtom_plus1 = idxAtom + 1;
-      sprintf(buf,"%zu",idxAtom_plus1);
-      p_grid->SetCellValue(idxAtom,0,buf);
 
       sprintf(buf,"%s%zu",atomID.c_str(),idxAtom+1);
       p_grid->SetCellValue(idxCoef,1,buf);
@@ -367,7 +364,7 @@ void MoCoeffs::showCoeffs(ICalculation *expt, int moNum,
                   for (int kdx=0; kdx<length_g_shell; kdx++) {
 
                      // Atomic Orbital
-                     sprintf(buf,"g%zu ",fCount);
+                     sprintf(buf,"g%zu ",gCount);
                      p_grid->SetCellValue(idxCoef, 2, buf);
 
                      // Coeff
@@ -383,7 +380,7 @@ void MoCoeffs::showCoeffs(ICalculation *expt, int moNum,
                   for (int kdx=0; kdx<length_h_shell; kdx++) {
 
                      // Atomic Orbital
-                     sprintf(buf,"h%zu ",fCount);
+                     sprintf(buf,"h%zu ",hCount);
                      p_grid->SetCellValue(idxCoef, 2, buf);
 
                      // Coeff
@@ -399,7 +396,7 @@ void MoCoeffs::showCoeffs(ICalculation *expt, int moNum,
                   for (int kdx=0; kdx<length_i_shell; kdx++) {
 
                      // Atomic Orbital
-                     sprintf(buf,"i%zu ",fCount);
+                     sprintf(buf,"i%zu ",iCount);
                      p_grid->SetCellValue(idxCoef, 2, buf);
 
                      // Coeff
 
@@ -625,6 +625,21 @@ void CalcMgr::runTestCommand(const string& line)
           }
         }
       }
+    } else if (command == "toolsmenu") {
+      // "toolsmenu <url>": the labels of the Tools menu for <url>.
+      WxResourceTreeItemData *node = findNode(EcceURL(calcName), false, false);
+      if (!node) {
+        outcome = "not in the tree";
+      } else {
+        wxMenu menu;
+        getToolsMenu(menu, node);
+        outcome = "ok";
+        for (size_t i = 0; i < menu.GetMenuItemCount(); i++) {
+          wxMenuItem *it = menu.FindItemByPosition(i);
+          if (!it->IsSeparator())
+            outcome += " item=" + string(it->GetItemLabel().ToUTF8());
+        }
+      }
     } else if (command == "contextmenu") {
       // "contextmenu <url>": the tree's item-menu event for <url>, as a
       // right click sends it, then the labels of the menu's New submenu.
@@ -3359,8 +3374,17 @@ void CalcMgr::getToolsMenu(wxMenu & menu, WxResourceTreeItemData * itemData)
 
   vector<ResourceTool *>::iterator toolItor = toolVec.begin();
   for (;toolItor != toolVec.end(); toolItor++) {
+    // The MD editors are registered once, as NWChem's, and also edit the
+    // GROMACS tasks: name the code of the task (as the summary buttons do).
+    wxString label = wxString::FromUTF8((*toolItor)->getMenuItem().c_str());
+    if (label.StartsWith("NWChem MD ") && itemData && itemData->getResource()) {
+      string app = itemData->getResource()->getProp(
+                       VDoc::getEcceNamespace() + ":application");
+      if (!app.empty() && app.compare(0, 6, "NWChem") != 0)
+        label = wxString::FromUTF8(app.c_str()) + label.Mid(6);
+    }
     wxMenuItem *item = new wxMenuItem(&menu, (*toolItor)->getId(),
-            (*toolItor)->getMenuItem(), _T(""), wxITEM_NORMAL);
+            label, _T(""), wxITEM_NORMAL);
     item->SetBitmap(wxBitmap(ewxBitmap((*toolItor)->getIcon())
             .ConvertToImage().Scale(16,16)));
     menu.Append(item);
 
@@ -1,3 +1,4 @@
+#include <cstring>
 #include "wx/wxprec.h"
 
 #ifndef WX_PRECOMP
@@ -122,6 +123,7 @@ void ewxMessageDialog::OnButtonClick( wxCommandEvent& event )
 
 // ECCE_TEST_DIALOG_CLOSE=<seconds>: log the dialog to stderr, then dismiss it
 // after that long, so a headless run can see it and still end cleanly.
+// ECCE_TEST_DIALOG_ANSWER=yes|ok|cancel picks the button pressed (default ok).
 int ewxMessageDialog::ShowModal()
 {
   const char * secs = getenv("ECCE_TEST_DIALOG_CLOSE");
@@ -132,7 +134,11 @@ int ewxMessageDialog::ShowModal()
           (const char *)p_label->GetLabel().mb_str());
   fflush(stderr);
   wxTimer timer(this);
-  Bind(wxEVT_TIMER, [this](wxTimerEvent&) { EndModal(wxID_OK); });
+  const char * ans = getenv("ECCE_TEST_DIALOG_ANSWER");
+  int id = wxID_OK;
+  if (ans && !strcmp(ans, "yes")) id = wxID_YES;
+  else if (ans && !strcmp(ans, "cancel")) id = wxID_CANCEL;
+  Bind(wxEVT_TIMER, [this, id](wxTimerEvent&) { EndModal(id); });
   timer.StartOnce(atoi(secs) * 1000);
   return ewxDialog::ShowModal();
 }
@@ -124,7 +124,7 @@ def script(calcs):
     """The scene script: calcs is [(url, steps)], the first one opened."""
     (a, na), (b, nb), (c, nc) = calcs
     return "\n".join([
-        "gtfocus", "gtsweep", "gtexpect %d" % na,
+        "gtfocus", "gttitle Total Energy", "gtsweep", "gtexpect %d" % na,
         #  clicking a point of the plot shows that step's geometry
         "gtpick 0", "gtpick mid", "gtpick last",
         "gtplay 300 1", "gtsweep", "gtstop",
 
@@ -46,6 +46,7 @@ def summary(s, display, genv, wrappers, urls, png=None):
         stdout=open(logpath, "w"), stderr=subprocess.STDOUT,
         start_new_session=True)
     answers = {}
+    menus = {}
     try:
         deadline = time.time() + 120
         while time.time() < deadline and not any(
@@ -55,19 +56,22 @@ def summary(s, display, genv, wrappers, urls, png=None):
         with open(cmd, "a") as h:
             for i, u in enumerate(urls):
                 h.write("summary %s\n" % u)
+                h.write("toolsmenu %s\n" % u)
                 if png:
                     h.write("snap %s\n" % os.path.join(png, "summary-%d.png" % i))
         deadline = time.time() + 90
         while time.time() < deadline and len(answers) < len(urls):
+            log = open(logpath, errors="replace").read()
             for u in urls:
-                m = re.search(r"ECCE_TEST_ORGANIZER: summary %s: (.*)" % re.escape(u),
-                              open(logpath, errors="replace").read())
-                if m:
+                m = re.search(r"ECCE_TEST_ORGANIZER: summary %s: (.*)" % re.escape(u), log)
+                t = re.search(r"ECCE_TEST_ORGANIZER: toolsmenu %s: (.*)" % re.escape(u), log)
+                if m and t:
                     answers[u] = m.group(1)
+                    menus[u] = t.group(1)
             time.sleep(0.5)
     finally:
         stop(org)
-    return answers
+    return answers, menus
 
 
 def main():
@@ -135,12 +139,16 @@ def main():
             finally:
                 ed.close()
 
-        answers = summary(s, display, genv, wrappers, list(opts.values()), args.png)
+        answers, menus = summary(s, display, genv, wrappers, list(opts.values()), args.png)
         for code, url in opts.items():
             out = answers.get(url, "")
             tools = re.findall(r"tool=(.*?)(?= tool=|$)", out)
             check(("%s MD Optimize" % code) in tools,
                   "the %s Optimize summary names its editor: %s" % (code, tools))
+            items = re.findall(r"item=(.*?)(?= item=|$)", menus.get(url, ""))
+            check(any(i.startswith("%s MD Optimize" % code) for i in items) and
+                  (code == "NWChem" or not any(i.startswith("NWChem MD") for i in items)),
+                  "the %s Optimize Tools menu names its editor: %s" % (code, items))
             check(tools and not any(t.endswith(":clipped") for t in tools),
                   "no %s summary button clips its label" % code)
     finally:
 
@@ -74,10 +74,12 @@ def mpi_check(disp, build, tmp):
     g.write(os.path.join(fake, "mpirun"), "#!/bin/sh\n")
     os.chmod(os.path.join(fake, "mpirun"), 0o755)
 
-    def run(path, script):
+    def run(path, script, answer=None):
         g.write(os.path.join(e.root, "lscript"), script)
         env = e.env(disp)
         env.pop("ECCE_MACHREG_SCRIPT", None)
+        if answer:
+            env["ECCE_TEST_DIALOG_ANSWER"] = answer
         env.update({"ECCE_REALUSER": "eccetest", "PATH": path,
                     "ECCE_TEST_DIALOG_CLOSE": "1",
                     "ECCE_LAUNCHER_SCRIPT": os.path.join(e.root, "lscript")})
@@ -107,6 +109,16 @@ def run(path, script):
             "a missing mpirun for ORCA on 4 cores is named")
     g.check("mpicheck NWChem: go" in out,
             "after Run on 1 core nothing more is asked")
+    p = run(farm, """
+machine localhost
+procs 4
+mpicheck ORCA
+expect wsprocs 4
+quit
+""", answer="yes")
+    clean(p, "the MPI check answered Launch anyway")
+    g.check("ECCE_TEST_DIALOG:" in p.stdout and "mpicheck ORCA: go" in p.stdout,
+            "Launch anyway goes on with the cores as set (4)")
     p = run(fake + os.pathsep + farm, """
 machine localhost
 procs 4