Expand sesame2spiner input syntax

.kessel/workflows/cmake.py

@@ -10,7 +10,8 @@ class Build(BuildEnvironment):
     spack_env = environment("singularity_eos_default")
     project_spec = environment("singularity-eos+tests")
 
-    xcap_spackages_checkout = environment(Path.cwd() / "extern" / "xcap_spackages", variable="XCAP_SPACKAGES_CHECKOUT")
+    xcap_spackages_checkout = environment(
+        Path.cwd() / "extern" / "xcap_spackages", variable="XCAP_SPACKAGES_CHECKOUT")
 
     def ci_message(self, args):
         pre_alloc_init = ""
@@ -43,7 +44,8 @@ def env(self, args):
         super().prepare_env(args)
 
         if "KESSEL_DEPLOYMENT" not in self.environ:
-            self.exec(f"spack repo add {self.xcap_spackages_checkout}/v2/spack_repo/xcap || true")
+            self.exec(
+                f"spack repo add {self.xcap_spackages_checkout}/v2/spack_repo/xcap || true")
 
         # Handle spiner and ports-of-call submodule dependencies
         spiner_path = self.source_dir / "utils" / "spiner"
@@ -52,7 +54,8 @@ def env(self, args):
 
         ports_of_call_path = self.source_dir / "utils" / "ports-of-call"
         if (ports_of_call_path / ".git").exists():
-            self.exec(f"spack develop --no-clone -p {ports_of_call_path} ports-of-call@main")
+            self.exec(
+                f"spack develop --no-clone -p {ports_of_call_path} ports-of-call@main")
 
         super().install_env(args)
 
@@ -62,7 +65,7 @@ def test(self, args):
             pushd {self.build_dir}
             if [[ -f sesame2spiner/sesame2spiner ]]; then
                 echo "/usr/projects/data/eos/eos-developmental/Sn2162/v01/sn2162-v01.bin" > sesameFilesDir.txt
-                sesame2spiner/sesame2spiner -s materials.sp5 ../sesame2spiner/examples/unit_tests/*.dat
+                sesame2spiner/sesame2spiner -s materials.sp5 ../sesame2spiner/examples/unit_tests/mats.dat
                 sesame2spiner/sesame2spiner -s duplicates.sp5 ../sesame2spiner/examples/duplicate-test/*.dat
             fi
             popd""")

CHANGELOG.md

@@ -3,7 +3,8 @@
 ## Current develop
 
 ### Added (new features/APIs/variables/...)
-- [[PR618]](https://github.com/lanl/singularity-eos/pull/618) Add PTDerivativesFromPreferred for computing derivatives of a mixture in a cell
+- [[PR623]](https://github.com/lanl/singularity-eos/pull/623) Expanded the sesame2spiner syntax to support multiple material definitions in one input file.
+- [[PR618]](https://github.com/lanl/singularity-eos/pull/618) Add PTDerivativesFromPreferred for computing derivatives of a mixture  in a cell
 
 ### Fixed (Repair bugs, etc)
 

sesame2spiner/examples/all_in_one.dat

@@ -0,0 +1,47 @@
+# ======================================================================
+#  © 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.
+# ======================================================================
+
+# First material doesn't need <name>
+matid = 5030
+name = air
+# These set the number of grid points per decade
+# for each variable. The default is 50 points
+# per decade.
+numrho/decade = 40
+numT/decade = 40
+numSie/decade = 40
+
+<aluminum>
+matid=3720
+name=aluminum # define it again to test
+rhomin = 1e-5
+Tmin = 1
+
+<helium>
+matid = 5762
+
+<steel>
+matid = 4272
+rhomin = 1e-5
+Tmin = 1
+
+
+<titanium>
+matid = 2961
+# These set the number of grid points per decade
+# for each variable. The default is 50 points
+# per decade.
+numrho/decade = 30
+numT/decade = 25
+numSie/decade = 15

sesame2spiner/examples/unit_tests/mats.dat

@@ -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.
+# ======================================================================
+
+# First material doesn't need <name>
+matid = 5030
+name = air
+
+<Aluminum>
+matid=3720
+name=Aluminum  # can override name 
+
+<copper>
+matid=3337
+piecewiseRho = false
+numrho/decade = 50
+
+<deuterium>
+matid = 5267
+
+<Foam>
+matid=7592
+numrho/decade = 200
+numT/decade = 200
+
+<gold>
+matid = 2700
+
+<neon>
+matid = 5000
+
+<steel>
+matid=4272
+ionization = true
+
+<tin>
+matid=2162
+
+<titanium>
+matid = 2961
+

sesame2spiner/generate_files.cpp

@@ -177,15 +177,7 @@ herr_t saveAllMaterials(const std::string &savename,
   herr_t status = H5_SUCCESS;
 
   for (auto const &filename : filenames) {
-    Params p(filename);
-    if (!p.Contains("matid")) {
-      std::cerr << "Material file " << filename << "is missing matid.\n"
-                << "Example input files:\n"
-                << EXAMPLESTRING << std::endl;
-      std::exit(1);
-    }
-    matids.push_back(p.Get<int>("matid"));
-    params.push_back(p);
+    AddMaterials(params, matids, filename);
   }
 
   std::cout << "Saving to file " << savename << std::endl;

sesame2spiner/parser.cpp

@@ -19,7 +19,9 @@
 #include <stdexcept>
 #include <string>
 #include <unordered_map>
+#include <vector>
 
+#include "parse_cli.hpp"
 #include "parser.hpp"
 
 Params::Params(const std::string &input_file) {
@@ -39,10 +41,22 @@ void Params::Parse(std::istream &s) {
     auto delimiter_pos = line.find("=");
     auto name = line.substr(0, delimiter_pos);
     auto value = line.substr(delimiter_pos + 1);
+    // make sure there's no trailing comment
+    auto comment_pos = value.find("#");
+    if (comment_pos != std::string::npos) {
+      value.erase(comment_pos);
+    }
     params_[name] = value;
   }
 }
 
+void Params::Print(std::ostream &s) const {
+  s << "\nParams for " << params_.at("name") << "\n";
+  for (const auto &pair : params_) {
+    s << pair.first << " = " << pair.second << "\n";
+  }
+}
+
 template <>
 std::string Params::Get(const std::string &key) const {
   return params_.at(key);
@@ -74,3 +88,74 @@ bool Params::Get(const std::string &key) const {
     throw std::runtime_error("The value of " + key + " is not a boolean.\n");
   }
 }
+
+void add_param(const Params &p, std::vector<Params> &params, std::vector<int> &matids,
+               const std::string &filename) {
+
+  if (!p.Contains("matid")) {
+    if (p.Contains("name")) {
+      const auto &name = p.Get<std::string>("name");
+      std::cerr << "Material " << name << " in file " << filename << "is missing matid.\n"
+                << "Example input files:\n"
+                << EXAMPLESTRING << std::endl;
+      std::exit(1);
+    } else {
+      std::cerr << "A Material in file " << filename << "has no name.\n"
+                << "Example input files:\n"
+                << EXAMPLESTRING << std::endl;
+      std::exit(1);
+    }
+  }
+  matids.push_back(p.Get<int>("matid"));
+  params.push_back(p);
+}
+
+void parse_file(std::vector<Params> &params, std::vector<int> &matids, std::istream &s,
+                const std::string &filename) {
+  std::string line;
+  Params p;
+  size_t line_num = 1;
+  while (getline(s, line)) {
+    line.erase(std::remove_if(line.begin(), line.end(), isspace), line.end());
+    if (line[0] == '#' || line.empty()) {
+      line_num++;
+      continue;
+    }
+    if (line[0] == '<') {
+      auto term = line.find('>');
+      if (term == std::string::npos) {
+        std::cerr << "Missing closing > on line " << line_num << " of file " << filename
+                  << "\n";
+        std::exit(1);
+      }
+
+      auto name = line.substr(1, term - 1);
+      if (!p.Empty()) add_param(p, params, matids, filename);
+
+      p.Clear();
+      p.Set("name", name);
+    } else {
+      auto delimiter_pos = line.find("=");
+      auto name = line.substr(0, delimiter_pos);
+      auto value = line.substr(delimiter_pos + 1);
+      // make sure there's no trailing comment
+      auto comment_pos = value.find("#");
+      if (comment_pos != std::string::npos) {
+        value.erase(comment_pos);
+      }
+      p.Set(name, value);
+    }
+    line_num++;
+  }
+  if (!p.Empty()) add_param(p, params, matids, filename);
+}
+
+void AddMaterials(std::vector<Params> &params, std::vector<int> &matids,
+                  const std::string &input_file) {
+  std::ifstream config_file(input_file);
+  if (config_file.is_open()) {
+    parse_file(params, matids, config_file, input_file);
+  } else {
+    throw std::runtime_error("Couldn't open config file " + input_file + "\n");
+  }
+}

sesame2spiner/parser.hpp

@@ -19,11 +19,13 @@
 #include <sstream>
 #include <string>
 #include <unordered_map>
+#include <vector>
 
 // Parse a simple parameter file with
 // "#" denoting comments.
 class Params {
  public:
+  Params() = default;
   Params(const std::string &input_file);
   Params(std::stringstream &input) { Parse(input); }
 
@@ -34,10 +36,17 @@ class Params {
   T Get(const std::string &key, T default_value) const {
     return Contains(key) ? Get<T>(key) : default_value;
   }
+  void Print(std::ostream &s) const;
+  void Clear() { params_.clear(); }
+  bool Empty() const { return params_.size() == 0; }
+  void Set(const std::string &key, const std::string &val) { params_[key] = val; }
 
  private:
   void Parse(std::istream &s);
   std::unordered_map<std::string, std::string> params_;
 };
 
+void AddMaterials(std::vector<Params> &params, std::vector<int> &matids,
+                  const std::string &input_file);
+
 #endif // SESAME2SPINER_PARSER_HPP_