Add utility to convert IPCRESS files to Spiner via Gandolf

CMakeLists.txt

@@ -109,6 +109,10 @@ if(SINGULARITY_BUILD_TESTS)
   add_subdirectory(test)
 endif()
 
+if(SINGULARITY_BUILD_IPCRESS2SPINER)
+  add_subdirectory(ipcress2spiner)
+endif()
+
 set(CPACK_RESOURCE_FILE_LICENSE "${PROJECT_SOURCE_DIR}/LICENSE")
 
 include(CPack)

cmake/Findgandolf.cmake

@@ -0,0 +1,61 @@
+#------------------------------------------------------------------------------#
+# © 2026. Triad National Security, LLC. All rights reserved.  This
+# program was produced under U.S. Government contract 89233218CNA000001
+# for Los Alamos National Laboratory (LANL), which is operated by Triad
+# National Security, LLC for the U.S.  Department of Energy/National
+# Nuclear Security Administration. All rights in the program are
+# reserved by Triad National Security, LLC, and the U.S. Department of
+# Energy/National Nuclear Security Administration. The Government is
+# granted for itself and others acting on its behalf a nonexclusive,
+# paid-up, irrevocable worldwide license in this material to reproduce,
+# prepare derivative works, distribute copies to the public, perform
+# publicly and display publicly, and to permit others to do so.
+#------------------------------------------------------------------------------#
+
+# ARL NOTE: Based off FindEOSPAC.cmake from singularity-eos
+
+# Find the native GANDOLF headers and libraries.
+#
+#  GANDOLF_INCLUDE_DIRECTORY - Where to find gandolf.h, etc.
+#  GANDOLF_LIBRARY           - Gandolf library
+#  GANDOLF_FOUND             - True if gandolf found.
+#
+#  Current modules set GANDOLF_INC_DIR and GANDOLF_LIB_DIR and prepend the top
+#  level of the Gandolf build to CMAKE_PREFIX_PATH
+
+
+# if environment variables are set, use them as hints to FIND calls
+set(GANDOLF_INC_DIR_HINTS "")
+if(DEFINED ENV{GANDOLF_INC_DIR})
+    list(APPEND GANDOLF_INC_DIR_HINTS "$ENV{GANDOLF_INC_DIR}")
+endif()
+
+set(GANDOLF_LIB_DIR_HINTS "")
+if(DEFINED ENV{GANDOLF_LIB_DIR})
+    list(APPEND GANDOLF_LIB_DIR_HINTS "$ENV{GANDOLF_LIB_DIR}")
+endif()
+
+
+# Look for the header file.
+FIND_PATH(GANDOLF_INC_DIR NAMES gandolf.h HINTS ${GANDOLF_INC_DIR_HINTS})
+
+# Look for the library.
+FIND_LIBRARY(GANDOLF_LIB_DIR NAMES libgandolf.a HINTS ${GANDOLF_LIB_DIR_HINTS})
+
+# handle the QUIETLY and REQUIRED arguments and set GANDOLF_FOUND to TRUE if
+# all listed variables are TRUE
+INCLUDE(FindPackageHandleStandardArgs)
+FIND_PACKAGE_HANDLE_STANDARD_ARGS(gandolf DEFAULT_MSG GANDOLF_LIB_DIR GANDOLF_INC_DIR)
+
+# Copy the results to the output variables.
+SET(GANDOLF_LIBRARY ${GANDOLF_LIB_DIR})
+SET(GANDOLF_INCLUDE_DIRECTORY ${GANDOLF_INC_DIR})
+
+MARK_AS_ADVANCED(GANDOLF_INCLUDE_DIRECTORY GANDOLF_LIBRARY)
+
+if(GANDOLF_INCLUDE_DIRECTORY AND GANDOLF_LIBRARY)
+	add_library(gandolf::gandolf STATIC IMPORTED)
+	set_target_properties(gandolf::gandolf PROPERTIES
+		IMPORTED_LOCATION "${GANDOLF_LIBRARY}"
+		INTERFACE_INCLUDE_DIRECTORIES "${GANDOLF_INCLUDE_DIRECTORY}")
+endif()

ipcress2spiner/CMakeLists.txt

@@ -0,0 +1,51 @@
+#------------------------------------------------------------------------------
+# © 2026. Triad National Security, LLC. All rights reserved.  This
+# program was produced under U.S. Government contract 89233218CNA000001
+# for Los Alamos National Laboratory (LANL), which is operated by Triad
+# National Security, LLC for the U.S.  Department of Energy/National
+# Nuclear Security Administration. All rights in the program are
+# reserved by Triad National Security, LLC, and the U.S. Department of
+# Energy/National Nuclear Security Administration. The Government is
+# granted for itself and others acting on its behalf a nonexclusive,
+# paid-up, irrevocable worldwide license in this material to reproduce,
+# prepare derivative works, distribute copies to the public, perform
+# publicly and display publicly, and to permit others to do so.
+#------------------------------------------------------------------------------
+project(ipcress2spiner VERSION 0.8.0.0 LANGUAGES CXX Fortran)
+
+find_package(gandolf)
+
+if(GANDOLF_FOUND)
+add_executable(ipcress2spiner
+  parse_cli.cpp
+  parse_cli.hpp
+  make_spiner_databox.hpp
+  interpolate_opacity.hpp
+  main.cpp
+)
+
+
+target_include_directories(ipcress2spiner
+  PUBLIC
+    $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}>
+    $<INSTALL_INTERFACE:${CMAKE_INSTALL_BINDIR}>
+    ${GANDOLF_INCLUDE_DIRECTORY}
+)
+
+
+target_link_libraries(ipcress2spiner
+  PRIVATE
+    singularity-opac::singularity-opac
+    ${GANDOLF_LIBRARY}
+    PortsofCall::PortsofCall
+)
+
+set_property(TARGET ipcress2spiner PROPERTY LINKER_LANGUAGE Fortran)
+# Define the full version as a string macro
+target_compile_definitions(ipcress2spiner PRIVATE
+  IPCRESS2SPINER_VERSION=\"${PROJECT_VERSION}\"
+)
+install(TARGETS ipcress2spiner DESTINATION ${CMAKE_INSTALL_BINDIR})
+else()
+message("GANDOLF was not found, not building ipcress2spiner")
+endif()

ipcress2spiner/generate_files.hpp

@@ -0,0 +1,48 @@
+//======================================================================
+// generate_files function that write spiner file
+// Author: Alex R. Long (along@lanl.gov)
+// © 2026. Triad National Security, LLC. All rights reserved.  This
+// program was produced under U.S. Government contract 89233218CNA000001
+// for Los Alamos National Laboratory (LANL), which is operated by Triad
+// National Security, LLC for the U.S.  Department of Energy/National
+// Nuclear Security Administration. All rights in the program are
+// reserved by Triad National Security, LLC, and the U.S. Department of
+// Energy/National Nuclear Security Administration. The Government is
+// granted for itself and others acting on its behalf a nonexclusive,
+// paid-up, irrevocable worldwide license in this material to reproduce,
+// prepare derivative works, distribute copies to the public, perform
+// publicly and display publicly, and to permit others to do so.
+//======================================================================
+
+#ifndef _IPCRESS2SPINER_GENERATE_FILES_HPP_
+#define _IPCRESS2SPINER_GENERATE_FILES_HPP_
+
+#include <string>
+#include <vector>
+#include <utils/spiner/spiner/sp5.hpp>
+#include <utils/spiner/spiner/databox.hpp>
+#include <utils/spiner/spiner/interpolation.hpp>
+#include <utils/spiner/spiner/singularity_opac_sp5.hpp>
+
+herr_t saveMaterial(hid_t loc, hid_t matGroup, const int matid,
+                    const std::string &sMatid,
+                    const std::string &sp5_field_name,
+                    const std::vector<double> &group_bounds,
+                    Spiner::DataBox<double> &opacity) {
+
+
+  double zero_offset =0.0;
+  herr_t status = 0;
+  // Dependent variables metadata
+  status += H5LTset_attribute_string(loc, sMatid.c_str(), SP5::Offsets::messageName,
+                                     SP5::Offsets::message);
+  status += H5LTset_attribute_double(loc, sMatid.c_str(), SP5::Offsets::rho,
+                                     &zero_offset, 1);
+  status += H5LTset_attribute_double(loc, sMatid.c_str(), SP5::Offsets::T, &zero_offset, 1);
+
+  status += opacity.saveHDF(matGroup, sp5_field_name);
+
+  return status;
+}
+
+#endif // _IPCRESS2SPINER_GENERATE_FILES_HPP_

ipcress2spiner/interpolate_opacity.hpp

@@ -0,0 +1,90 @@
+//======================================================================
+// ipcress2spiner tool for converting ipcress to spiner
+// Author: Alex R. Long (along@lanl.gov)
+// © 2026. Triad National Security, LLC. All rights reserved.  This
+// program was produced under U.S. Government contract 89233218CNA000001
+// for Los Alamos National Laboratory (LANL), which is operated by Triad
+// National Security, LLC for the U.S.  Department of Energy/National
+// Nuclear Security Administration. All rights in the program are
+// reserved by Triad National Security, LLC, and the U.S. Department of
+// Energy/National Nuclear Security Administration. The Government is
+// granted for itself and others acting on its behalf a nonexclusive,
+// paid-up, irrevocable worldwide license in this material to reproduce,
+// prepare derivative works, distribute copies to the public, perform
+// publicly and display publicly, and to permit others to do so.
+//======================================================================
+
+#ifndef _IPCRESS2SPINER_INTERPOLATE_HPP_
+#define _IPCRESS2SPINER_INTERPOLATE_HPP_
+
+inline double interpolate_mg_opacity_data(const std::vector<double> &T_grid, const std::vector<double> &rho_grid, const std::vector<double> &group_bounds, const std::vector<double>  &op_data,
+  double target_T, double target_rho, double target_hnu, const double log_interpolation) {
+
+  size_t n_T = T_grid.size();
+  size_t n_rho = rho_grid.size();
+  size_t n_groups = group_bounds.size()-1;
+
+  auto T_L = std::distance(T_grid.begin(), std::lower_bound(T_grid.begin(), T_grid.end(), target_T));
+  T_L = (target_T < T_grid[T_L]) ? T_L-1 : T_L;
+  T_L = (T_L == (T_grid.size()-1)) ? T_L-1: T_L;
+  auto T_R = T_L + 1;
+  // fraction of T_2 to use
+  double T_frac = -1.0; // defaulted to invalid value
+  if (log_interpolation) {
+    auto log_T_L = log(T_grid[T_L]);
+    auto log_T_R = log(T_grid[T_R]);
+    auto log_T_target = log(target_T);
+    T_frac = (log_T_target - log_T_L) / (log_T_R - log_T_L);
+  }
+  else {
+    T_frac = (target_T - T_grid[T_L]) / (T_grid[T_R] - T_grid[T_L]);
+  }
+
+  auto rho_L = std::distance(rho_grid.begin(), std::lower_bound(rho_grid.begin(), rho_grid.end(), target_rho));
+  rho_L = (target_rho < rho_grid[rho_L]) ? rho_L-1 : rho_L;
+  rho_L = (rho_L == (rho_grid.size()-1)) ? rho_L-1: rho_L;
+  auto rho_R = rho_L + 1;
+  // fraction of rho_2 to use
+  double rho_frac = -1.0;  // defaulted to invalid value
+  if (log_interpolation) {
+    auto log_rho_L = log(rho_grid[rho_L]);
+    auto log_rho_R = log(rho_grid[rho_R]);
+    auto log_rho_target = log(target_rho);
+    rho_frac = (log_rho_target - log_rho_L) / (log_rho_R - log_rho_L);
+  }
+  else {
+    rho_frac = (target_rho - rho_grid[rho_L]) / (rho_grid[rho_R] - rho_grid[rho_L]);
+  }
+
+  auto group = std::distance(group_bounds.begin(), std::lower_bound(group_bounds.begin(), group_bounds.end(), target_hnu));
+  group = (target_hnu < group_bounds[group]) ? group-1 : group;
+  group = (group == (group_bounds.size()-1)) ? group-1 : group;
+
+  // get the adjacent rows of the opacity index, looks like op_[T]_[rho]_[hnu] with L indicating
+  // left or index n and "R" indicating right index (n+1)
+  auto op_L_L = op_data[  T_L * (n_rho*n_groups) + rho_L*(n_groups) + group];
+  auto op_L_R = op_data[  T_L * (n_rho*n_groups) + rho_R*(n_groups) + group];
+  auto op_R_L = op_data[  T_R * (n_rho*n_groups) + rho_L*(n_groups) + group];
+  auto op_R_R = op_data[  T_R * (n_rho*n_groups) + rho_R*(n_groups) + group];
+
+  // reduce in temperature dimension
+  auto op_L =(1.0-T_frac) * op_L_L + T_frac*op_R_L;
+  auto op_R =(1.0-T_frac) * op_L_R + T_frac*op_R_R;
+
+  // reduce in density dimension and return
+  double interp_opac = (1.0-rho_frac) * op_L + rho_frac*op_R;
+  if (false) {
+    std::cout<<"Targets--T: "<<target_T<<" rho: "<<target_rho<<" hnu: "<<target_hnu<<" T frac:" <<T_frac<<" rho frac: "<<rho_frac<<std::endl;
+    std::cout<<"Interpolation box: "<<std::endl;
+    std::cout<<op_L_R<<"--------"<<op_R_R<<" |"<<std::endl;
+    std::cout<<"|          |"<<std::endl;
+    std::cout<<"|          |"<<std::endl;
+    std::cout<<"|  "<<interp_opac<<"     |"<<std::endl;
+    std::cout<<"|          |"<<std::endl;
+    std::cout<<"|          |"<<std::endl;
+    std::cout<<op_L_L<<"--------"<<op_R_L<<std::endl;
+  }
+  return interp_opac;
+}
+
+#endif // _IPCRESS2SPINER_INTERPOLATE_HPP_