Merge origin/main into wip/118-builtin-basis

Author: andy

README.md

@@ -67,11 +67,12 @@ submits each job over ssh.
 
 Click any image for the full-size version.
 
-<a href="docs/images/organizer.png"><img src="docs/images/organizer.png" width="300" alt="The Organizer, with a calculation being set up and launched"></a>
+<a href="docs/images/organizer.png"><img src="docs/images/organizer.png" width="300" alt="The Organizer, with a completed ORCA calculation selected"></a>
 
-*The Organizer is the front door: calculations on the left, a summary of
-the selected one in the middle, and the code's own editor and the
-launcher opened from it — here an ORCA job on its way to a machine.*
+*The Organizer is the front door: projects and calculations on the left,
+each with a run-state icon, and a summary of the selected one in the
+middle, with buttons for its editor, builder, basis set tool, launcher
+and viewer — here a completed ORCA calculation on benzene.*
 
 <a href="docs/images/viewer.png"><img src="docs/images/viewer.png" width="300" alt="The viewer, showing a molecular orbital of benzene"></a>
 

docs/images/esp-benzene.png

@@ -5107,17 +5107,29 @@ void Builder::updatePropertyMenus()
       //  The Builder's own canvas is as large as the pane layout leaves it
       //  (181 px wide in the headless layout), so draw in a second viewer of
       //  fixed size on the same scene graph.
-      wxFrame *frame = new wxFrame(NULL, wxID_ANY, "scene capture");
-      SGViewer *viewer = new SGViewer(frame, wxID_ANY);
-      viewer->setText("", "", "", "");
-      viewer->setSceneGraph(p_sgMgr);
-      viewer->setViewing(false);
-      viewer->setDecoration(false);
-      wxBoxSizer *sizer = new wxBoxSizer(wxVERTICAL);
-      viewer->SetMinSize(wxSize(480, 480));
-      sizer->Add(viewer, 1, wxEXPAND);
-      frame->SetSizerAndFit(sizer);
-      frame->Show(true);
+      //  ECCE_VIEWER_SCENE_SIZE=<w>x<h> sizes the capture canvas.
+      //  ECCE_VIEWER_SCENE_HOLD=<seconds> instead draws in the Builder's
+      //  own canvas and keeps the window open that long, so the whole
+      //  window can be photographed with the scene on screen
+      //  (tools/screenshots/readme.py).
+      const char *hold = getenv("ECCE_VIEWER_SCENE_HOLD");
+      int capW = 480, capH = 480;
+      if (const char *sz = getenv("ECCE_VIEWER_SCENE_SIZE"))
+        sscanf(sz, "%dx%d", &capW, &capH);
+      SGViewer *viewer = p_viewer;
+      if (!hold) {
+        wxFrame *frame = new wxFrame(NULL, wxID_ANY, "scene capture");
+        viewer = new SGViewer(frame, wxID_ANY);
+        viewer->setText("", "", "", "");
+        viewer->setSceneGraph(p_sgMgr);
+        viewer->setViewing(false);
+        viewer->setDecoration(false);
+        wxBoxSizer *sizer = new wxBoxSizer(wxVERTICAL);
+        viewer->SetMinSize(wxSize(capW, capH));
+        sizer->Add(viewer, 1, wxEXPAND);
+        frame->SetSizerAndFit(sizer);
+        frame->Show(true);
+      }
       for (int i = 0; i < 30; i++) { wxTheApp->Yield(true); wxMilliSleep(10); }
       viewer->viewAll();
       SceneScript run(viewer, sg, p_calculation, outdir);
@@ -5193,6 +5205,12 @@ void Builder::updatePropertyMenus()
         fprintf(stderr, "ECCE_VIEWER_SCENE: %s\n", msg.c_str());
         std::ofstream(outdir + "/FAILED") << msg << "\n";
       }
+      if (hold) {
+        wxTimer *closer = new wxTimer();   // lives until the process exits
+        closer->Bind(wxEVT_TIMER, [this](wxTimerEvent&) { Close(true); });
+        closer->StartOnce(1000 * atoi(hold));
+        return;
+      }
       Close(true);
     });
     timer->Start(500);

docs/images/mo-diagram-water.png

@@ -0,0 +1,19 @@
+! RHF def2-SVP UseSym
+%output
+  Print[P_MOs] 1
+  Print[P_OrbEn] 2
+end
+* xyz 0 1
+C    1.397000   0.000000   0.000000
+C    0.698500   1.209837   0.000000
+C   -0.698500   1.209837   0.000000
+C   -1.397000   0.000000   0.000000
+C   -0.698500  -1.209837   0.000000
+C    0.698500  -1.209837   0.000000
+H    2.484000   0.000000   0.000000
+H    1.242000   2.151207   0.000000
+H   -1.242000   2.151207   0.000000
+H   -2.484000   0.000000   0.000000
+H   -1.242000  -2.151207   0.000000
+H    1.242000  -2.151207   0.000000
+*