Merge origin/main into wip/win-merge

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01PFPK14wBcLD1s4dYUowpP4

Author: andy

CMakeLists.txt

@@ -1939,6 +1939,15 @@ if(PYTHON3_EXECUTABLE)
   set_tests_properties(apps_panel_layouts PROPERTIES TIMEOUT 900
                        SKIP_RETURN_CODE 77)
 
+  # ORCA orbitals in the MOs panel (#239): a 24-function cc-pVDZ water run
+  # draws; a 23-function one gives one plain dialog; the pane fits its rows.
+  add_test(NAME apps_orca_mo
+           COMMAND ${PYTHON3_EXECUTABLE}
+                   ${CMAKE_CURRENT_SOURCE_DIR}/tests/apps/orca_mo_test.py
+           WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/tests/apps)
+  set_tests_properties(apps_orca_mo PROPERTIES TIMEOUT 1200
+                       SKIP_RETURN_CODE 77)
+
   # Every app's main window and every codereg Theory/Runtype dialog fits a
   # small screen (#189): measured on private Xvfb screens, no window may
   # extend past the screen.  Same installed tree and isolation as `apps`.
@@ -2154,6 +2163,19 @@ if(PYTHON3_EXECUTABLE)
                    $<TARGET_FILE:importmeta>)
   set_tests_properties(importmeta PROPERTIES TIMEOUT 300 ENVIRONMENT
     "ECCE_HOME=${CMAKE_SOURCE_DIR};ECCE_REALUSER=fragreaders")
+  # tests/basis/testCoordSys: the spherical/Cartesian convention recorded
+  # for a basis, per code (ORCA is spherical-only).
+  add_executable(gbscoordsys tests/basis/testCoordSys.C)
+  target_include_directories(gbscoordsys PRIVATE ${XercesC_INCLUDE_DIRS})
+  #  The data-model libraries refer to each other in a cycle that the
+  #  code under test does not happen to pull in the right order.
+  target_link_libraries(gbscoordsys PRIVATE -Wl,--start-group
+    eccecommxt eccecomm eccercmd eccedsi eccedav eccecipc eccefaces eccexml
+    eccetdat ecceutil -Wl,--end-group ${XercesC_LIBRARIES})
+  add_test(NAME gbscoordsys
+           COMMAND gbscoordsys ${CMAKE_CURRENT_SOURCE_DIR}/data/admin/basissets)
+  set_tests_properties(gbscoordsys PROPERTIES ENVIRONMENT
+    "ECCE_HOME=${CMAKE_SOURCE_DIR};ECCE_REALUSER=fragreaders;ECCE_REALUSERHOME=${CMAKE_BINARY_DIR}/fragreaders-home")
   # tests/mocomp: ecce-mocomp's Mulliken and c^2 compositions against
   # checked-in Multiwfn numbers (#161); re-derives them where Multiwfn is
   # installed (MULTIWFN, or Multiwfn_noGUI on PATH).

data/client/cap/ORCA.edml

@@ -28,6 +28,10 @@
   <MaxPrimitives>100 100 100 100 100 100</MaxPrimitives>
   <MaxSharedExponent>      1 </MaxSharedExponent>
   <SphericalCoordinates>	True </SphericalCoordinates>
+  <!-- ORCA has no Cartesian d/f functions: the basis is recorded as
+       spherical whatever the library says, or the MO code expects six
+       d functions where ORCA wrote five (GBSRules::sphericalOnly). -->
+  <SphericalOnly>True</SphericalOnly>
   <DFTFitting>		False</DFTFitting>
   <RecommendDFTCharge>	False </RecommendDFTCharge>
   <RequireFullDFT>         False </RequireFullDFT>

docs/claude/codereg/index.md

@@ -80,6 +80,7 @@ unit is produced in `ai.<code>`/the `.tpl`, closest to the input deck.
 - [`rdStandardGBS.pm` accepts indented NameBasis lines and an optional `print`; do not re-fix the `*.expt` writers](rdstandardgbs-pms-namebasis-format-used-to-have.md)
 - [No `CMakeLists.txt install()` changes needed](no-cmakelists-txt-install-changes-needed.md)
 - [An `.expt`'s `.param` keys and `.frag` attributes are read literally; a wrong key is dropped silently (#235)](expt-param-keys-are-read-literally.md)
+- [A spherical-only code must say `<SphericalOnly>` in its EDML, or its basis is recorded Cartesian (#239)](spherical-only-code-must-say-so-in-edml.md)
 
 ### Added from integrating MOPAC (issue #86) — the second code through
 

docs/claude/codereg/spherical-only-code-must-say-so-in-edml.md

@@ -0,0 +1,24 @@
+---
+type: pitfall
+title: "A spherical-only code must say `<SphericalOnly>` in its EDML, or its basis is recorded Cartesian"
+area: codereg
+section: "New-code checklist (gotchas found integrating ORCA, issue #38)"
+paths: ["data/client/cap/ORCA.edml", "src/dsm/chemistry/GBSRules.C", "src/apps/basistool/WxBasisTool.C", "src/apps/calced/CalcEd.C", "tests/basis/testCoordSys.C"]
+issues: [239]
+---
+**`GBSRules::autoOptimize()` records spherical only when the library basis
+says it was designed for spherical functions**, and 79 of the shipped
+`.BAS.meta` files (cc-pVDZ and def2-SVP among them) leave that flag blank,
+so the rule records Cartesian. NWChem and Gaussian are then told Cartesian
+and use it, so the record is true for them. ORCA has no Cartesian
+functions and ignores the recorded convention, so the record was false:
+the MO code expected six d functions where ORCA wrote five and only drew
+because `ComputeMoCmd` falls back by coefficient width ("matches the
+spherical basis, not the recorded one").
+
+A code with spherical functions only declares `<SphericalOnly>True</SphericalOnly>`
+in `<GaussianBasisSetRules>`; `GBSRules::enforceCodeCoordSys()` then sets
+spherical in autoOptimize, when CalcEd saves the basis (a basis picked
+by an older client), and in the Basis Set Tool, whose Cartesian button is
+disabled. Imports were already right: `ORCA.expt` writes
+`SphericalBasis: TRUE`. Checked by the `gbscoordsys` test.

docs/claude/wx-viewer/index.md

@@ -11,6 +11,7 @@ Read this before changing any dialog, panel, sizer, grid, ewx control or the Ope
 
 ### wxWidgets 3.2/GTK3, the 3D viewer, and C++ pitfalls
 
+- [`ComputeMoCmd` caches a grid before computing it; a failed Compute must remove it (#239)](mo-grid-cache-keeps-a-failed-compute.md)
 - [The redraw sensor must not be drained inside `schedule()`: `SoWxEventHandler::setUpCallbacks()` only wakes idle](open-inventors-redraw-sensor-is-a-one.md)
 - [`ECCE_USE_COIN` (default ON) builds the viewer against Coin3D; `=OFF` keeps the vendored core for one release](ecce-use-coin-builds-the-viewer-against-coin3d.md)
 - [Coin SORTED_LAYERS_BLEND is the default lobe transparency (6 passes, alpha canvas); slow scenes fall back to SCREEN_DOOR](coin-sorted-layers-blend-is-the-default-lobe-transparency.md)

docs/claude/wx-viewer/mo-grid-cache-keeps-a-failed-compute.md

@@ -0,0 +1,19 @@
+---
+type: pitfall
+title: "`ComputeMoCmd` caches a grid before computing it; a failed Compute must remove it"
+area: wx-viewer
+section: "wxWidgets 3.2/GTK3, the 3D viewer, and C++ pitfalls"
+paths: ["src/viz/propsgcommands/ComputeMoCmd.C", "src/apps/builder/MoPanel.C", "tests/apps/orca_mo_test.py"]
+issues: [239]
+---
+**The MO grid is added to the cache (`addMOGrid`, keyed "MO alpha N")
+before it is filled.** A Compute that gives up afterwards (coefficients
+that do not fit the basis, an orbital index past the stored rows) left an
+empty grid under that key, and the next Compute of the same orbital found
+it, skipped the computation and reported "The grid value for this MO is
+0". So the first press said one thing and every later press another.
+Those paths now `removeMOGrid(key)`. The width mismatch is reported to
+`MoPanel` through the command's `CoefWidth`/`BasisWidth` parameters, which
+gives a dialog naming both counts once per calculation.
+`tests/apps/orca_mo_test.py` presses Compute twice on a 23-function ORCA
+output and requires exactly one dialog.

include/dsm/GBSRules.H

@@ -42,6 +42,13 @@ class GBSRules
 	   		      const JCode* code,
 			      const TTheory* theory);
 
+     //  The code has spherical functions only (<SphericalOnly> in its
+     //  EDML), so the recorded convention may not be Cartesian.
+     static bool sphericalOnly(const JCode* code);
+
+     //  Sets Spherical on a spherical-only code's config; true if changed.
+     static bool enforceCodeCoordSys(TGBSConfig* config, const JCode* code);
+
 };
 #endif
 

packaging/gateway/ecce-gateway-reap

@@ -37,7 +37,13 @@ ECCE_HOME="${ECCE_HOME:-/opt/ecce}"
 ECCE_REALUSERHOME="${ECCE_REALUSERHOME:-$HOME}"
 STATEDIR="$ECCE_REALUSERHOME/.ECCE"
 UID_="$(id -u)"
+# Beside the script, else beside its symlink target (plain readlink: no -f
+# on macOS 10.15), else in $ECCE_HOME/bin.
 _lib="$(dirname "$0")/ecce-session-lib.sh"
+if [ ! -r "$_lib" ] && _t=$(readlink "$0" 2>/dev/null); then
+  case $_t in /*) ;; *) _t="$(dirname "$0")/$_t" ;; esac
+  _lib="$(dirname "$_t")/ecce-session-lib.sh"
+fi
 [ -r "$_lib" ] || _lib="$ECCE_HOME/bin/ecce-session-lib.sh"
 . "$_lib" || { echo "ecce-gateway-reap: cannot read $_lib" >&2; exit 1; }
 

packaging/gateway/ecce-gateway-start

@@ -20,7 +20,13 @@ export ECCE_REALUSERHOME="${ECCE_REALUSERHOME:-$HOME}"
 export ECCE_REALUSER="${ECCE_REALUSER:-$(id -un)}"
 export HOST="${HOST:-$(hostname)}"
 
+# Beside the script, else beside its symlink target (plain readlink: no -f
+# on macOS 10.15), else in $ECCE_HOME/bin.
 _lib="$(dirname "$0")/ecce-session-lib.sh"
+if [ ! -r "$_lib" ] && _t=$(readlink "$0" 2>/dev/null); then
+  case $_t in /*) ;; *) _t="$(dirname "$0")/$_t" ;; esac
+  _lib="$(dirname "$_t")/ecce-session-lib.sh"
+fi
 [ -r "$_lib" ] || _lib="$ECCE_HOME/bin/ecce-session-lib.sh"
 . "$_lib" || { echo "ecce-gateway-start: cannot read $_lib" >&2; exit 1; }
 ecce_session_ensure

packaging/gateway/ecce-gateway-status

@@ -14,7 +14,13 @@ shared=""
 
 # The broker file is what the processes actually use: this session's, or
 # failing that any one of this account's.
+# Beside the script, else beside its symlink target (plain readlink: no -f
+# on macOS 10.15), else in $ECCE_HOME/bin.
 _lib="$(dirname "$0")/ecce-session-lib.sh"
+if [ ! -r "$_lib" ] && _t=$(readlink "$0" 2>/dev/null); then
+  case $_t in /*) ;; *) _t="$(dirname "$0")/$_t" ;; esac
+  _lib="$(dirname "$_t")/ecce-session-lib.sh"
+fi
 [ -r "$_lib" ] || _lib="$ECCE_HOME/bin/ecce-session-lib.sh"
 . "$_lib" || { echo "ecce-gateway-status: cannot read $_lib" >&2; exit 1; }
 bfile="$(ecce_broker_file)" || bfile=""