Release v0.5.0 (#1442)

* Update goldfinger ndebug environment
* Use ordered map for enhanced reproducibility
* Add release notes
* Improve slot diagnostic examples
* Update documentation
* Add some documentation to msc
* Remove deprecated code

Author: sethrj

doc/appendix/release-history.rst

@@ -16,6 +16,7 @@ Release History
    :maxdepth: 2
    :caption: Appendices
 
+   release-history/v0.5.rst
    release-history/v0.4.rst
    release-history/v0.3.rst
    release-history/v0.2.rst

doc/appendix/release-history/v0.5.rst

@@ -129,14 +129,14 @@
         "CELERITAS_USE_ROOT":    {"type": "BOOL", "value": "OFF"},
         "CELERITAS_USE_VecGeom": {"type": "BOOL", "value": "ON"},
         "CMAKE_CXX_COMPILER_LAUNCHER": "/opt/homebrew/bin/ccache",
-        "Geant4_DIR": "/Users/seth/Code/geant4-dev/build",
+        "Geant4_DIR": "/Users/seth/Code/geant4-dev/install/lib/cmake/Geant4",
         "CELERITAS_BUILD_DEMOS": {"type": "BOOL", "value": "OFF"},
         "CELERITAS_BUILD_TESTS": {"type": "BOOL", "value": "OFF"},
         "CELERITAS_UNITS": "CLHEP"
       },
       "environment": {
         "PATH": "/opt/homebrew/bin:/usr/local/bin:/usr/bin:/bin:/Library/Apple/usr/bin",
-        "CMAKE_PREFIX_PATH": "/opt/spack/opt/spack/sonoma/googletest/1.14.0/wjvv2w2:/opt/spack/opt/spack/sonoma/vecgeom/1.2.8/t4hnxz2:/opt/spack/opt/spack/sonoma/xerces-c/3.2.4/umj37ov:/opt/spack/opt/spack/sonoma/curl/8.4.0/x4tl4tu:/opt/spack/opt/spack/sonoma/zlib-ng/2.1.3/udbedjf:/opt/spack/opt/spack/sonoma/nghttp2/1.52.0/dzvtf5b:/opt/spack/opt/spack/sonoma/veccore/0.8.1/ye5hcpf:/opt/spack/opt/spack/sonoma/libpng/1.6.39/wl4oyhp:/opt/spack/opt/spack/sonoma/zlib-ng/2.1.3/udbedjf"
+        "CMAKE_PREFIX_PATH": "/opt/spack/opt/spack/sequoia/libpng/1.6.39/3g6j5kh:/opt/spack/opt/spack/sequoia/zlib-ng/2.2.1/6s4rdcx:/opt/spack/opt/spack/sequoia/vecgeom/1.2.8/own7ofl:/opt/spack/opt/spack/sequoia/xerces-c/3.2.5/3zdtn2m:/opt/spack/opt/spack/sequoia/veccore/0.8.1/x34t746:/opt/spack/opt/spack/sequoia/nlohmann-json/3.11.3/fpe7aef:/opt/spack/opt/spack/sequoia/hepmc3/3.3.0/rrfyfcx:/opt/spack/opt/spack/sequoia/googletest/1.14.0/cwduo4b"
       }
     }
   ],

scripts/cmake-presets/goldfinger.json

@@ -163,6 +163,8 @@ CELER_ICRT gauss = real_type(1e-4) * tesla;
 
 //!@{
 //! \name Other common units
+CELER_ICRT micrometer = real_type(1e-4) * centimeter;
+CELER_ICRT nanometer = real_type(1e-7) * centimeter;
 CELER_ICRT femtometer = real_type(1e-13) * centimeter;
 CELER_ICRT barn = real_type(1e-24) * centimeter * centimeter;
 //!@}

src/celeritas/Units.hh

@@ -39,13 +39,13 @@ struct UrbanMscParameters
     Energy low_energy_limit{0};
     Energy high_energy_limit{0};
 
-    //! A scale factor for the range
-    static CELER_CONSTEXPR_FUNCTION real_type dtrl() { return 5e-2; }
+    //! Fraction of the range below which a step is assumed constant xs
+    static CELER_CONSTEXPR_FUNCTION real_type dtrl() { return 0.05; }
 
     //! The minimum value of the true path length limit: 0.01 nm
     static CELER_CONSTEXPR_FUNCTION real_type limit_min_fix()
     {
-        return 1e-9 * units::centimeter;
+        return real_type(0.01) * units::nanometer;
     }
 
     //! Minimum true path when not calculated in the step limiting
@@ -57,7 +57,7 @@ struct UrbanMscParameters
     //! For steps below this value, true = geometrical (no MSC to be applied)
     static CELER_CONSTEXPR_FUNCTION real_type min_step()
     {
-        return 100 * limit_min_fix();
+        return 1 * units::nanometer;
     }
 
     //! Below this endpoint energy, don't sample scattering: 1 eV

src/celeritas/em/data/UrbanMscData.hh

@@ -209,6 +209,8 @@ CELER_FUNCTION real_type UrbanMscSafetyStepLimit::operator()(Engine& rng)
 //---------------------------------------------------------------------------//
 /*!
  * Calculate the minimum of the true path length limit.
+ *
+ * See \c G4UrbanMscModel::ComputeTlimitmin .
  */
 CELER_FUNCTION real_type UrbanMscSafetyStepLimit::calc_limit_min(
     UrbanMscMaterialData const& msc, Energy const inc_energy) const

src/celeritas/em/msc/detail/UrbanMscSafetyStepLimit.hh

@@ -264,7 +264,7 @@ UrbanMscScatter::UrbanMscScatter(UrbanMscRef const& shared,
             // many of the class member data
             theta0_ = this->compute_theta0();
 
-            if (theta0_ < 1e-8)
+            if (theta0_ < real_type(1e-8))
             {
                 // Arbitrarily (?) small angle change (theta_0^2 < 1e-16):
                 // skip sampling angular distribution if width of direction

src/celeritas/em/msc/detail/UrbanMscScatter.hh

@@ -803,8 +803,7 @@ auto import_processes(GeantImporter::DataSelection::Flags process_flags,
 
     static celeritas::TypeDemangler<G4VProcess> const demangle_process;
     std::unordered_map<G4VProcess const*, G4ParticleDefinition const*> visited;
-    detail::GeantProcessImporter import_process(
-        detail::TableSelection::minimal, materials, elements);
+    detail::GeantProcessImporter import_process(materials, elements);
     detail::GeantOpticalModelImporter import_optical_model(materials);
 
     auto append_process = [&](G4ParticleDefinition const& particle,

src/celeritas/ext/GeantImporter.cc

@@ -246,7 +246,6 @@ bool all_are_assigned(std::vector<T> const& arr)
  * Construct with a selected list of tables.
  */
 GeantProcessImporter::GeantProcessImporter(
-    TableSelection,
     std::vector<ImportPhysMaterial> const& materials,
     std::vector<ImportElement> const& elements)
     : materials_(materials), elements_(elements)

src/celeritas/ext/detail/GeantProcessImporter.cc

@@ -32,14 +32,6 @@ namespace celeritas
 {
 namespace detail
 {
-//---------------------------------------------------------------------------//
-// DEPRECATED: remove in v0.5
-enum class TableSelection
-{
-    minimal,  //!< Store only lambda, dedx, and range
-    all
-};
-
 //---------------------------------------------------------------------------//
 /*!
  * Simplify the convoluted mechanism to store Geant4 process, model, and XS
@@ -54,7 +46,7 @@ enum class TableSelection
  *
  * \code
  *  std::vector<ImportProcess> processes;
- *  GeantProcessImporter import(TableSelection::all, materials, elements);
+ *  GeantProcessImporter import(materials, elements);
  *
  *  G4ParticleTable::G4PTblDicIterator& particle_iterator
  *      = *(G4ParticleTable::GetParticleTable()->GetIterator());
@@ -82,8 +74,7 @@ class GeantProcessImporter
 {
   public:
     // Construct with selected list of tables
-    GeantProcessImporter(TableSelection which_tables,
-                         std::vector<ImportPhysMaterial> const& materials,
+    GeantProcessImporter(std::vector<ImportPhysMaterial> const& materials,
                          std::vector<ImportElement> const& elements);
 
     // Import processes

src/celeritas/ext/detail/GeantProcessImporter.hh

@@ -7,7 +7,7 @@
 //---------------------------------------------------------------------------//
 #pragma once
 
-#include <unordered_map>
+#include <map>
 
 #include "celeritas/Constants.hh"
 #include "celeritas/Types.hh"
@@ -107,7 +107,7 @@ struct ImportTransParameters
     //!@{
     //! \name Type aliases
     using PDGInt = int;
-    using ImportLoopingMap = std::unordered_map<PDGInt, ImportLoopingThreshold>;
+    using ImportLoopingMap = std::map<PDGInt, ImportLoopingThreshold>;
     //!@}
 
     //! Thresholds for killing looping tracks

src/celeritas/io/ImportParameters.hh

@@ -78,6 +78,13 @@ void ExtendFromSecondariesAction::step_impl(CoreParams const& core_params,
 
     /*! \todo If we don't have space for all the secondaries, we will need to
      * buffer the current track initializers to create room.
+     *
+     * This isn't trivial because we will need to:
+     * - Allocate a new buffer (probably do something like 2x, rounding up to
+     *   nearest power of 2)?
+     * - Update the collection references for track sim
+     * - Update the *copies* of that reference (?) like in track state
+     * - Copy to device to update the on-device refrences (state.ptr)
      */
     counters.num_initializers += counters.num_secondaries;
     CELER_VALIDATE(counters.num_initializers <= init.initializers.size(),

src/celeritas/track/ExtendFromSecondariesAction.cc

@@ -202,7 +202,7 @@ TEST_F(RootJsonDumperTest, all)
   "name" : "G4_STAINLESS-STEEL",
   "state" : 1,
   "temperature" : 293.15,
-  "number_density" : 86993489258991530803200,
+  "number_density" : 86993489258991547580416,
   "elements" : [{
     "_typename" : "celeritas::ImportMatElemComponent",
     "element_id" : 0,
@@ -263,8 +263,8 @@ TEST_F(RootJsonDumperTest, all)
     "range" : 0.1
   }}]
 }],
+"optical_models" : [],
 "optical_materials" : [],
-"optical_models": [],
 "regions" : [{
   "_typename" : "celeritas::ImportRegion",
   "name" : "DefaultRegionForTheWorld",
@@ -387,7 +387,7 @@ TEST_F(RootJsonDumperTest, all)
       "_typename" : "celeritas::ImportPhysicsVector",
       "vector_type" : 2,
       "x" : [1e-4, 100],
-      "y" : [0.0919755519795958, 128.588033594672]
+      "y" : [0.0919755519795959, 128.588033594672]
     }]
   }
 }, {
@@ -441,23 +441,23 @@ TEST_F(RootJsonDumperTest, all)
 },
 "trans_params" : {
   "_typename" : "celeritas::ImportTransParameters",
-  "looping" : [{"$pair" : "pair<int,celeritas::ImportLoopingThreshold>", "first" : -11, "second" : {
+  "looping" : [{"$pair" : "pair<int,celeritas::ImportLoopingThreshold>", "first" : -13, "second" : {
     "_typename" : "celeritas::ImportLoopingThreshold",
     "threshold_trials" : 10,
     "important_energy" : 250
-  }}, {"$pair" : "pair<int,celeritas::ImportLoopingThreshold>", "first" : 11, "second" : {
+  }}, {"$pair" : "pair<int,celeritas::ImportLoopingThreshold>", "first" : -11, "second" : {
     "_typename" : "celeritas::ImportLoopingThreshold",
     "threshold_trials" : 10,
     "important_energy" : 250
-  }}, {"$pair" : "pair<int,celeritas::ImportLoopingThreshold>", "first" : 22, "second" : {
+  }}, {"$pair" : "pair<int,celeritas::ImportLoopingThreshold>", "first" : 11, "second" : {
     "_typename" : "celeritas::ImportLoopingThreshold",
     "threshold_trials" : 10,
     "important_energy" : 250
-  }}, {"$pair" : "pair<int,celeritas::ImportLoopingThreshold>", "first" : -13, "second" : {
+  }}, {"$pair" : "pair<int,celeritas::ImportLoopingThreshold>", "first" : 13, "second" : {
     "_typename" : "celeritas::ImportLoopingThreshold",
     "threshold_trials" : 10,
     "important_energy" : 250
-  }}, {"$pair" : "pair<int,celeritas::ImportLoopingThreshold>", "first" : 13, "second" : {
+  }}, {"$pair" : "pair<int,celeritas::ImportLoopingThreshold>", "first" : 22, "second" : {
     "_typename" : "celeritas::ImportLoopingThreshold",
     "threshold_trials" : 10,
     "important_energy" : 250

test/celeritas/data/four-steel-slabs.root

@@ -15,6 +15,17 @@ namespace celeritas
 {
 namespace test
 {
+//---------------------------------------------------------------------------//
+/*!
+ * Number primaries given number track slots.
+ *
+ * Default is passthrough.
+ */
+size_type SimpleLoopTestBase::initial_occupancy(size_type num_tracks) const
+{
+    return num_tracks;
+}
+
 //---------------------------------------------------------------------------//
 /*!
  * Run a stepping loop with the core data.
@@ -30,11 +41,9 @@ void SimpleLoopTestBase::run_impl(size_type num_tracks, size_type num_steps)
     Stepper<M> step(step_inp);
     LogContextException log_context{this->output_reg().get()};
 
-    double primary_frac = this->initial_occupancy();
-    CELER_VALIDATE(primary_frac >= 0, << "invalid initial occupancy");
+    size_type num_primaries = this->initial_occupancy(num_tracks);
     // Initial step
-    auto primaries = this->make_primaries(
-        static_cast<size_type>(num_tracks * primary_frac));
+    auto primaries = this->make_primaries(num_primaries);
     StepperResult count;
     CELER_TRY_HANDLE(count = step(make_span(primaries)), log_context);
 

test/celeritas/data/lar-sphere.root

@@ -34,8 +34,8 @@ class SimpleLoopTestBase : virtual public GlobalTestBase
   public:
     virtual VecPrimary make_primaries(size_type count) const = 0;
 
-    //! # primaries / # track slots
-    virtual double initial_occupancy() const { return 1.0; }
+    // # primaries given # track slots: default is passthrough
+    virtual size_type initial_occupancy(size_type num_tracks) const;
 
   protected:
     template<MemSpace M>

test/celeritas/data/simple-cms.root

@@ -134,7 +134,11 @@ void SlotDiagnosticTest::RunResult::print_expected() const
 class TestEm3SlotTest : virtual public TestEm3Base,
                         virtual public SlotDiagnosticTest
 {
-    double initial_occupancy() const override { return 0.125; }
+  protected:
+    size_type initial_occupancy(size_type track_slots) const override
+    {
+        return static_cast<size_type>(0.125 * track_slots);
+    }
 
     auto build_init() -> SPConstTrackInit override
     {
@@ -265,15 +269,34 @@ TEST_F(TestEm3SlotTest, TEST_IF_CELER_DEVICE(device))
     }
 }
 
-TEST_F(TestEm3SlotTest, DISABLED_long_demo)
+//---------------------------------------------------------------------------//
+class LongDemoTest : public TestEm3SlotTest
+{
+  protected:
+    size_type initial_occupancy(size_type) const final { return 16; }
+};
+
+TEST_F(LongDemoTest, more_steps)
+{
+    if (celeritas::device())
+    {
+        this->run<MemSpace::device>(32, 512);
+    }
+    else
+    {
+        this->run<MemSpace::host>(32, 512);
+    }
+}
+
+TEST_F(LongDemoTest, more_slots)
 {
     if (celeritas::device())
     {
-        this->run<MemSpace::device>(512, 256);
+        this->run<MemSpace::device>(96, 512);
     }
     else
     {
-        this->run<MemSpace::host>(512, 256);
+        this->run<MemSpace::host>(96, 512);
     }
 }