Updates for building with NCrystal support (and fix CI)

CMakeLists.txt

@@ -121,7 +121,15 @@ endmacro()
 #===============================================================================
 
 if(OPENMC_USE_NCRYSTAL)
-  find_package(NCrystal REQUIRED)
+  if(NOT DEFINED "NCrystal_DIR")
+    #Invocation of "ncrystal-config --show cmakedir" is needed to find NCrystal
+    #when it is installed from Python wheels:
+    execute_process(
+      COMMAND "ncrystal-config" "--show" "cmakedir"
+      OUTPUT_VARIABLE "NCrystal_DIR" OUTPUT_STRIP_TRAILING_WHITESPACE
+    )
+  endif()
+  find_package(NCrystal 3.8.0 REQUIRED)
   message(STATUS "Found NCrystal: ${NCrystal_DIR} (version ${NCrystal_VERSION})")
 endif()
 

cmake/OpenMCConfig.cmake.in

@@ -10,6 +10,14 @@ if(@OPENMC_USE_DAGMC@)
 endif()
 
 if(@OPENMC_USE_NCRYSTAL@)
+  if(NOT DEFINED "NCrystal_DIR")
+    #Invocation of "ncrystal-config --show cmakedir" is needed to find NCrystal
+    #when it is installed from Python wheels:
+    execute_process(
+      COMMAND "ncrystal-config" "--show" "cmakedir"
+      OUTPUT_VARIABLE "NCrystal_DIR" OUTPUT_STRIP_TRAILING_WHITESPACE
+    )
+  endif()
   find_package(NCrystal REQUIRED)
   message(STATUS "Found NCrystal: ${NCrystal_DIR} (version ${NCrystal_VERSION})")
 endif()
@@ -41,4 +49,4 @@ endif()
 
 if(@OPENMC_USE_UWUW@ AND NOT ${DAGMC_BUILD_UWUW})
   message(FATAL_ERROR "UWUW is enabled in OpenMC but the DAGMC installation discovered was not configured with UWUW.")
-endif()
+endif()

docs/source/usersguide/install.rst

@@ -287,9 +287,8 @@ Prerequisites
       Adding this option allows the creation of materials from NCrystal, which
       replaces the scattering kernel treatment of ACE files with a modular,
       on-the-fly approach. To use it `install
-      <https://github.com/mctools/ncrystal/wiki/Get-NCrystal>`_ and `initialize
-      <https://github.com/mctools/ncrystal/wiki/Using-NCrystal#setting-up>`_
-      NCrystal and turn on the option in the CMake configuration step::
+      <https://github.com/mctools/ncrystal/wiki/Get-NCrystal>`_ NCrystal and
+      turn on the option in the CMake configuration step::
 
           cmake -DOPENMC_USE_NCRYSTAL=on ..
 

include/openmc/ncrystal_interface.h

@@ -2,7 +2,6 @@
 #define OPENMC_NCRYSTAL_INTERFACE_H
 
 #ifdef NCRYSTAL
-#include "NCrystal/NCRNG.hh"
 #include "NCrystal/NCrystal.hh"
 #endif
 
@@ -58,19 +57,10 @@ class NCrystalMat {
 
   //----------------------------------------------------------------------------
   // Trivial methods when compiling without NCRYSTAL
-  std::string cfg() const
-  {
-    return "";
-  }
-  double xs(const Particle& p) const
-  {
-    return -1.0;
-  }
+  std::string cfg() const { return ""; }
+  double xs(const Particle& p) const { return -1.0; }
   void scatter(Particle& p) const {}
-  operator bool() const
-  {
-    return false;
-  }
+  operator bool() const { return false; }
 #endif
 
 private:

tests/regression_tests/ncrystal/results_true.dat

@@ -106,8 +106,8 @@
 104        1         1.82e+00          1.83e+00         1   total  current 1.10e-05   4.07e-06
 105        1         1.83e+00          1.85e+00         1   total  current 1.50e-05   4.01e-06
 106        1         1.85e+00          1.87e+00         1   total  current 1.90e-05   4.82e-06
-107        1         1.87e+00          1.88e+00         1   total  current 2.20e-05   3.89e-06
-108        1         1.88e+00          1.90e+00         1   total  current 2.10e-05   3.79e-06
+107        1         1.87e+00          1.88e+00         1   total  current 2.30e-05   3.96e-06
+108        1         1.88e+00          1.90e+00         1   total  current 2.00e-05   3.94e-06
 109        1         1.90e+00          1.92e+00         1   total  current 1.50e-05   3.42e-06
 110        1         1.92e+00          1.94e+00         1   total  current 2.20e-05   5.12e-06
 111        1         1.94e+00          1.95e+00         1   total  current 2.10e-05   5.86e-06
@@ -118,12 +118,12 @@
 116        1         2.02e+00          2.04e+00         1   total  current 1.30e-05   3.35e-06
 117        1         2.04e+00          2.06e+00         1   total  current 1.90e-05   4.07e-06
 118        1         2.06e+00          2.08e+00         1   total  current 1.30e-05   3.00e-06
-119        1         2.08e+00          2.09e+00         1   total  current 1.40e-05   4.00e-06
-120        1         2.09e+00          2.11e+00         1   total  current 3.10e-05   5.47e-06
+119        1         2.08e+00          2.09e+00         1   total  current 1.50e-05   4.28e-06
+120        1         2.09e+00          2.11e+00         1   total  current 3.00e-05   4.94e-06
 121        1         2.11e+00          2.13e+00         1   total  current 2.30e-05   5.39e-06
 122        1         2.13e+00          2.15e+00         1   total  current 2.20e-05   4.67e-06
-123        1         2.15e+00          2.16e+00         1   total  current 1.70e-05   4.48e-06
-124        1         2.16e+00          2.18e+00         1   total  current 1.60e-05   4.00e-06
+123        1         2.15e+00          2.16e+00         1   total  current 1.80e-05   4.67e-06
+124        1         2.16e+00          2.18e+00         1   total  current 1.50e-05   4.01e-06
 125        1         2.18e+00          2.20e+00         1   total  current 1.80e-05   4.16e-06
 126        1         2.20e+00          2.22e+00         1   total  current 1.80e-05   4.42e-06
 127        1         2.22e+00          2.23e+00         1   total  current 1.80e-05   5.54e-06
@@ -135,7 +135,7 @@
 133        1         2.32e+00          2.34e+00         1   total  current 2.30e-05   3.96e-06
 134        1         2.34e+00          2.36e+00         1   total  current 1.90e-05   3.48e-06
 135        1         2.36e+00          2.37e+00         1   total  current 1.60e-05   3.71e-06
-136        1         2.37e+00          2.39e+00         1   total  current 1.60e-05   4.27e-06
+136        1         2.37e+00          2.39e+00         1   total  current 1.70e-05   4.48e-06
 137        1         2.39e+00          2.41e+00         1   total  current 2.30e-05   4.48e-06
 138        1         2.41e+00          2.43e+00         1   total  current 2.10e-05   3.48e-06
 139        1         2.43e+00          2.44e+00         1   total  current 1.60e-05   2.21e-06

tools/ci/gha-install.py

@@ -42,8 +42,6 @@ def install(omp=False, mpi=False, phdf5=False, dagmc=False, libmesh=False, ncrys
 
     if ncrystal:
         cmake_cmd.append('-DOPENMC_USE_NCRYSTAL=ON')
-        ncrystal_path = os.environ.get('HOME') + '/ncrystal_inst'
-        cmake_cmd.append(f'-DCMAKE_PREFIX_PATH={ncrystal_path}')
 
     # Build in coverage mode for coverage testing
     cmake_cmd.append('-DOPENMC_ENABLE_COVERAGE=on')

tools/ci/gha-install.sh

@@ -16,7 +16,9 @@ fi
 
 # Install NCrystal if needed
 if [[ $NCRYSTAL = 'y' ]]; then
-    ./tools/ci/gha-install-ncrystal.sh
+    pip install 'ncrystal>=4.0.0'
+    #Basic quick verification:
+    nctool --test
 fi
 
 # Install vectfit for WMP generation if needed

tools/ci/gha-script.sh

@@ -16,8 +16,6 @@ fi
 
 # Check NCrystal installation
 if [[ $NCRYSTAL = 'y' ]]; then
-  # Change environmental variables
-  eval $( "${HOME}/ncrystal_inst/bin/ncrystal-config" --setup )
   nctool --test
 fi