fix error utils to work on architectures where std::is_normal is not …

.gitlab-ci.yml

@@ -175,21 +175,21 @@ openmpi_fortran_kokkos_static_openmp_clang:
     SPACK_ENV_NAME: openmpi-fortran-kokkos-static-openmp-clang
     SUBMIT_TO_CDASH: "${ENABLE_CDASH}"
 
-openmpi_rocm_gcc:
+openmpi_rocm_rocmcc:
   extends: [.ascgit_job, .darwin_job, .darwin_regular_job, .build_and_test]
   needs:
    - prereq_offline_deps
   variables:
-    SPACK_ENV_NAME: openmpi-rocm-gcc
+    SPACK_ENV_NAME: openmpi-rocm-rocmcc
     SCHEDULER_PARAMETERS: "-n 1 --qos=debug -p shared-gpu-amd-mi250"
     SUBMIT_TO_CDASH: "${ENABLE_CDASH}"
 
-openmpi_fortran_rocm_gcc:
+openmpi_fortran_rocm_rocmcc:
   extends: [.ascgit_job, .darwin_job, .darwin_regular_job, .build_and_test]
   needs:
    - prereq_offline_deps
   variables:
-    SPACK_ENV_NAME: openmpi-fortran-rocm-gcc
+    SPACK_ENV_NAME: openmpi-fortran-rocm-rocmcc
     SCHEDULER_PARAMETERS: "-n 1 --qos=debug -p shared-gpu-amd-mi250"
     SUBMIT_TO_CDASH: "${ENABLE_CDASH}"
 
@@ -204,6 +204,17 @@ rocinante_craympich_gcc:
     SUBMIT_ON_ERROR: false          # Compute nodes don't have network access, don't try to send from compute node
     SUBMIT_AFTER: "${ENABLE_CDASH}" # after_script runs on a network connected system
 
+venadito_craympich_cuda_gracehopper_gcc:
+  extends: [.ascgit_job, .venadito_job, .venadito_regular_job, .build_and_test]
+  needs:
+   - prereq_offline_deps
+  variables:
+    SPACK_ENV_NAME: craympich-cuda-gracehopper-gcc
+    SUBMIT_TO_CDASH: false
+    BUILD_WITH_CTEST: "${ENABLE_CDASH}"
+    SUBMIT_ON_ERROR: false          # Compute nodes don't have network access, don't try to send from compute node
+    SUBMIT_AFTER: "${ENABLE_CDASH}" # after_script runs on a network connected system
+
 rocinante_craympich_fortran_gcc:
   extends: [.ascgit_job, .rocinante_job, .rocinante_regular_job, .build_and_test]
   needs:
@@ -215,23 +226,23 @@ rocinante_craympich_fortran_gcc:
     SUBMIT_ON_ERROR: false          # Compute nodes don't have network access, don't try to send from compute node
     SUBMIT_AFTER: "${ENABLE_CDASH}" # after_script runs on a network connected system
 
-rzvernal_craympich_rocm_mi250_cce:
+rzvernal_craympich_rocm_mi250_rocmcc:
   extends: [.ascgit_job, .rzvernal_job, .rzvernal_regular_job, .build_and_test]
   needs:
    - prereq_offline_deps
   variables:
-    SPACK_ENV_NAME: craympich-rocm-gfx90a-cce
+    SPACK_ENV_NAME: craympich-rocm-gfx90a-rocmcc
     SUBMIT_TO_CDASH: false
     BUILD_WITH_CTEST: "${ENABLE_CDASH}"
     SUBMIT_ON_ERROR: false          # Compute nodes don't have network access, don't try to send from compute node
     SUBMIT_AFTER: "${ENABLE_CDASH}" # after_script runs on a network connected system
 
-rzadams_craympich_rocm_mi300_cce:
+rzadams_craympich_rocm_mi300_rocmcc:
   extends: [.ascgit_job, .rzadams_job, .rzadams_regular_job, .build_and_test]
   needs:
    - prereq_offline_deps
   variables:
-    SPACK_ENV_NAME: craympich-rocm-gfx942-cce
+    SPACK_ENV_NAME: craympich-rocm-gfx942-rocmcc
     SUBMIT_TO_CDASH: false
     BUILD_WITH_CTEST: "${ENABLE_CDASH}"
     SUBMIT_ON_ERROR: false          # Compute nodes don't have network access, don't try to send from compute node

.gitlab/common.yml

@@ -74,30 +74,22 @@ default:
     - if: $ENABLED_CLUSTERS =~ /rocinante/ && $CI_PIPELINE_SOURCE == "web"
     - if: $ENABLED_CLUSTERS =~ /rocinante/ && $CI_PIPELINE_SOURCE == "push" && $CI_COMMIT_BRANCH == $CI_DEFAULT_BRANCH
 
-.venado_job:
+.venadito_job:
   variables:
-    CLUSTER: venado
-    SCHEDULER_PARAMETERS: "-N 1 -A asc-ci_g -p ci_g --qos ci_g --reservation ci_g --time=02:00:00"
+    CLUSTER: venadito
+    SCHEDULER_PARAMETERS: "-N 1 -A vt-ci_g --reservation ci_g --time=02:00:00"
   tags:
-    - venado
+    - venadito
     - batch
 
-.venado_shell_gpu_job:
-  variables:
-    CLUSTER: venado
-  tags:
-    - venado
-    - shell
-    - gpu
-
-.venado_regular_job:
+.venadito_regular_job:
   variables:
     CTEST_MODE: Continuous
   rules:
-    - if: $ENABLED_CLUSTERS =~ /venado/ && $GITLAB_USER_LOGIN =~ $VENADO_USERS && $CI_PIPELINE_SOURCE == "merge_request_event"
-    - if: $ENABLED_CLUSTERS =~ /venado/ && $GITLAB_USER_LOGIN =~ $VENADO_USERS && $CI_PIPELINE_SOURCE == "schedule"
-    - if: $ENABLED_CLUSTERS =~ /venado/ && $GITLAB_USER_LOGIN =~ $VENADO_USERS && $CI_PIPELINE_SOURCE == "web"
-    - if: $ENABLED_CLUSTERS =~ /venado/ && $GITLAB_USER_LOGIN =~ $VENADO_USERS && $CI_PIPELINE_SOURCE == "push" && $CI_COMMIT_BRANCH == $CI_DEFAULT_BRANCH
+    - if: $ENABLED_CLUSTERS =~ /venadito/ && $CI_PIPELINE_SOURCE == "merge_request_event"
+    - if: $ENABLED_CLUSTERS =~ /venadito/ && $CI_PIPELINE_SOURCE == "schedule"
+    - if: $ENABLED_CLUSTERS =~ /venadito/ && $CI_PIPELINE_SOURCE == "web"
+    - if: $ENABLED_CLUSTERS =~ /venadito/ && $CI_PIPELINE_SOURCE == "push" && $CI_COMMIT_BRANCH == $CI_DEFAULT_BRANCH
 
 .rzansel_job:
   tags:

.gitlab/kessel.sh

@@ -1,10 +1,11 @@
-export DEPLOYMENT_VERSION_CURRENT_DEFAULT="2026-03-03"
+export DEPLOYMENT_VERSION_CURRENT_DEFAULT="2026-07-07"
 export DEPLOYMENT_VERSION_DEFAULT="${DEPLOYMENT_VERSION_DEFAULT:-$DEPLOYMENT_VERSION_CURRENT_DEFAULT}"
 SCRIPT_PATH=${BASH_SOURCE[0]:-${(%):-%x}}
 PARENT_DIR="$( cd "$( dirname "${SCRIPT_PATH}" )" &>/dev/null && pwd )"
 
 if [ -n "$DEPLOYMENT_MR" ]; then
-  export DEPLOYMENT_VERSION=${DEPLOYMENT_VERSION:-mr/$DEPLOYMENT_MR/$DEPLOYMENT_VERSION_DEFAULT}
+  DEPLOYMENT_MR_ID=$(printf "%08d\n" "${DEPLOYMENT_MR}")
+  export DEPLOYMENT_VERSION=${DEPLOYMENT_VERSION:-mr/$DEPLOYMENT_MR_ID/$DEPLOYMENT_VERSION_DEFAULT}
 else
   export DEPLOYMENT_VERSION=${DEPLOYMENT_VERSION:-$DEPLOYMENT_VERSION_DEFAULT}
 fi
@@ -26,7 +27,7 @@ fi
 _KESSEL_WORKFLOW_DEPLOYMENT="$KESSEL_WORKFLOW_DEPLOYMENT"
 export KESSEL_WORKFLOW_DEPLOYMENT="${KESSEL_WORKFLOW_DEPLOYMENT:-${TMPDIR:-/tmp}/$USER-ci-envs}"
 
-if [ "$SYSTEM_NAME" == "darwin" ] || [ "$SYSTEM_NAME" == "rocinante" ]; then
+if [ "$SYSTEM_NAME" == "darwin" ] || [ "$SYSTEM_NAME" == "rocinante" ] || [ "$SYSTEM_NAME" == "venadito" ]; then
   export KESSEL_DEPLOYMENT=${KESSEL_DEPLOYMENT:-/usr/projects/xcap/oss/deployments/$DEPLOYMENT_VERSION/$SYSTEM_NAME}
 elif [ "$SYSTEM_NAME" == "rzadams" ] || [ "$SYSTEM_NAME" == "rzvernal" ] || [ "$SYSTEM_NAME" == "elcapitan" ] || [ "$SYSTEM_NAME" == "tuolumne" ]; then
   export KESSEL_DEPLOYMENT=${KESSEL_DEPLOYMENT:-/usr/workspace/xcap/oss/deployments/$DEPLOYMENT_VERSION/$SYSTEM_NAME}

.kessel/workflows/cmake.py

@@ -63,6 +63,7 @@ def test(self, args):
         """Testing"""
         self.exec(f"""
             pushd {self.build_dir}
+            source "$KESSEL_BUILD_ENV"
             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/mats.dat

CHANGELOG.md

@@ -13,8 +13,10 @@
 ### Fixed (Repair bugs, etc)
 - [[PR645]](https://github.com/lanl/singularity-eos/pull/645) Fix internal energy from density and pressure for JWL
 - [[PR63]](https://github.com/lanl/singularity-eos/pull/639) Fixed UnitSystem temperature bug. Temperature is now treated in the same as the time, mass, and length unit factors.
-
+- [[PR637]](https://github.com/lanl/singularity-eos/pull/637) Fix is_normal 
+
 ### Changed (changing behavior/API/variables/...)
+- [[PR637]](https://github.com/lanl/singularity-eos/pull/637) For Kokkos 5/C++20, Python bindings now require context manager if run standalone
 - [[PR641]](https://github.com/lanl/singularity-eos/pull/641) The location of some header files located in `<singularity-eos/base>` have moved to `<singularity-utils>`.
 
 ### Infrastructure (changes irrelevant to downstream codes)

CMakeLists.txt

@@ -247,6 +247,31 @@ if(SINGULARITY_BUILD_PYTHON)
   set(CMAKE_POSITION_INDEPENDENT_CODE ON)
 endif()
 
+# require at least C++20, but allow newer versions to become a client requirement if
+# explicitly set at build time (needed for building with newer Kokkos)
+if(CMAKE_CXX_STANDARD)
+  target_compile_features(singularity-eos_Interface INTERFACE cxx_std_${CMAKE_CXX_STANDARD})
+else()
+  target_compile_features(singularity-eos_Interface INTERFACE cxx_std_20)
+endif()
+
+# checks if this is our build, or we've been imported via `add_subdirectory` NB:
+# this should make the `option(SINGULARITY_SUBMODULE_MODE ...)` unnecessary
+if(CMAKE_PROJECT_NAME STREQUAL PROJECT_NAME)
+  set(CMAKE_CXX_EXTENSIONS OFF)
+else()
+  message(
+    STATUS
+      "Detected that `singularity-eos` is a subproject, will configure build in submodule mode"
+  )
+  set(SINGULARITY_SUBMODULE_MODE ON)
+endif()
+
+if(SINGULARITY_FORCE_SUBMODULE_MODE)
+  message(STATUS "Building as though project was a submodule.")
+  set(SINGULARITY_SUBMODULE_MODE ON)
+endif()
+
 # Use to determine if Eigen is used or not
 set(SINGULARITY_USE_EIGEN
     OFF
@@ -625,8 +650,6 @@ target_compile_options(
          # `-Wclass-memaccess now default with -Wall but we explicitly
          # manage this ourselves in our serialization routines.
          $<$<AND:$<CXX_COMPILER_ID:GNU>,$<COMPILE_LANGUAGE:CXX>>:-Wno-class-memaccess>
-         # Disable finite-math-only in Debug builds to allow NaN/Inf checks (Intel compilers)
-         $<$<AND:$<CONFIG:Debug>,$<OR:$<CXX_COMPILER_ID:IntelLLVM>,$<CXX_COMPILER_ID:Intel>>>:-fno-finite-math-only>
 )
 if (SINGULARITY_STRICT_WARNINGS)
   target_compile_options(singularity-eos_Interface INTERFACE

doc/sphinx/src/python.rst

@@ -20,27 +20,70 @@ Example
 
 ::
 
-   from singularity_eos import IdealGas
+   import singularity_eos as eos
 
-   # Parameters for ideal gas
-   gm1 = 0.6
-   Cv = 2
-   eos = IdealGas(gm1, Cv)
-   rho = ...
-   sie = ...
-   P = eos.PressureFromDensityInternalEnergy(rho, sie)
-   eos.Finalize()
+   with eos.context():
+      # Parameters for ideal gas
+      gm1 = 0.6
+      Cv = 2
+      ideal_gas = eos.IdealGas(gm1, Cv)
+      rho = ...
+      sie = ...
+      P = ideal_gas.PressureFromDensityInternalEnergy(rho, sie)
+      ideal_gas.Finalize()
+
+   # Leaving the context does not finalize the shared runtime.
+   eos.finalize()
 
 which should work for both scalar and vector (via numpy array)
 calls. A more elaborate example can be found in
-``examples/get_sound_speed_press.py``.
+``example/get_sound_speed_press.py``.
+
+Runtime Lifecycle
+-----------------
+
+The module owns a single runtime context, returned by :func:`context`. Entering
+the context calls :func:`initialize`, but leaving the context does **not** call
+:func:`finalize`. This lets EOS objects and work created in separate ``with``
+blocks share the same runtime safely.
+
+When the bindings are built with Kokkos support, :func:`initialize` first
+checks whether Kokkos is already initialized. If another library initialized
+Kokkos, Singularity EOS uses that runtime but does not take ownership of it;
+in that case, :func:`finalize` does not shut Kokkos down. If Singularity EOS
+starts Kokkos, it records ownership and :func:`finalize` shuts it down.
+
+Calls to :func:`initialize` are idempotent while the runtime is active. Kokkos
+cannot be initialized again after it has been finalized, so calling
+:func:`initialize` after finalization raises an exception. When the bindings
+are built without Kokkos, both lifecycle functions are no-ops.
+
+The runtime may also be managed explicitly without a context manager:
+
+::
+
+   import singularity_eos as eos
+
+   eos.initialize()
+   try:
+      ideal_gas = eos.IdealGas(0.6, 2.0)
+      # Use ideal_gas here.
+      ideal_gas.Finalize()
+   finally:
+      eos.finalize()
+
+Call :func:`finalize` only after all Kokkos-dependent work and cleanup are
+complete. An EOS object's ``Finalize()`` method releases resources owned by
+that EOS object; it is separate from the module-level :func:`finalize`, which
+manages the shared runtime.
 
 .. currentmodule:: singularity_eos
 
 Classes
 -------
 List may not be complete.
 
+ * :class:`SingularityContext`
  * :class:`IdealGas`
  * :class:`Gruneisen`
  * :class:`JWL`
@@ -79,10 +122,18 @@ along with any modifier arguments.
    ``Scaled(Shifted(IdealGas(gm1, Cv), shift), scale)`` will return a Python object
    that wraps the ``ScaledEOS<ShiftedEOS<IdealGas>>`` C++ type.
 
-Class Reference
----------------
+API Reference
+-------------
 List may not be complete.
 
+.. autofunction:: initialize
+
+.. autofunction:: finalize
+
+.. autofunction:: context
+
+.. autoclass:: SingularityContext
+
 .. autoclass:: EOSState
    :members:
 
@@ -115,3 +166,4 @@ List may not be complete.
 
 .. autofunction:: UnitSystem
 
+This file was made in part with generative AI.

example/get_sound_speed_press.py

@@ -12,12 +12,18 @@
 # publicly and display publicly, and to permit others to do so.
 #------------------------------------------------------------------------------
 
-from singularity_eos import IdealGas, thermalqs
+# This file was made in part with generative AI.
+
+from singularity_eos import IdealGas, finalize, initialize, thermalqs
 import numpy as np
 import math
 
 SMALL = 1e-20 # to avoid dividing by zero
 
+# Initialize the shared runtime before making EOS calls. This is idempotent and
+# does not take ownership of Kokkos if another component initialized it first.
+initialize()
+
 def PressureSoundSpeedFromDensityEnergyDensity(rho, uu, eos, # inputs
                                                P, cs, Ncells # outputs
                                                ):
@@ -123,3 +129,6 @@ def print_results():
 # This usually only does anything if you're on device, but for GPU-data it
 # will call the appropriate destructor.
 eos1.Finalize()
+
+# Shut down the shared runtime if this module initialized it.
+finalize()

python/module.cpp

@@ -11,10 +11,58 @@
 // prepare derivative works, distribute copies to the public, perform
 // publicly and display publicly, and to permit others to do so.
 //------------------------------------------------------------------------------
+
+// This file was made in part with generative AI.
+
 // clang-format off
 #include "module.hpp"
 
 PYBIND11_MODULE(singularity_eos, m) {
+  py::class_<SingularityContext>(
+      m, "SingularityContext",
+      "Module-owned context manager for the Singularity EOS runtime.\n\n"
+      "Use the singleton returned by ``singularity_eos.context()`` rather than "
+      "constructing this type directly. Entering the context initializes the "
+      "runtime, but leaving it does not finalize the runtime.")
+    .def("__enter__",
+         [](SingularityContext &self) -> SingularityContext & {
+           InitializeSingularity();
+           return self;
+         },
+         py::return_value_policy::reference_internal,
+         "Initialize the shared runtime and return this context."
+         )
+    .def("__exit__",
+         [](SingularityContext &self,
+            py::object,
+            py::object,
+            py::object) {
+           (void)self;
+           return false; // do not suppress exceptions
+         },
+         "Leave the context without finalizing the shared runtime."
+         );
+
+  m.def("context",
+        []() -> SingularityContext & {
+          return SingularityContext::Instance();
+        },
+        py::return_value_policy::reference,
+        "Return the module-owned Singularity EOS runtime context.\n\n"
+        "The same context is returned on every call. Entering it initializes "
+        "the runtime; leaving it does not finalize the runtime.");
+  m.def("initialize", &InitializeSingularity,
+        "Initialize the Singularity EOS runtime if necessary.\n\n"
+        "When built with Kokkos, this starts Kokkos only if it is not already "
+        "initialized. Calls are idempotent while Kokkos remains active. If "
+        "another component initialized Kokkos first, Singularity EOS does not "
+        "take ownership of its lifetime.");
+  m.def("finalize", &FinalizeSingularity,
+        "Finalize the Singularity EOS runtime when owned by this module.\n\n"
+        "When built with Kokkos, this finalizes Kokkos only if "
+        "singularity_eos.initialize() or singularity_eos.context() originally "
+        "started it. Kokkos cannot be initialized again after finalization.");
+
   py::class_<EOSState>(m, "EOSState")
     .def(py::init())
     .def_readwrite("density", &EOSState::density)
@@ -157,5 +205,5 @@ PYBIND11_MODULE(singularity_eos, m) {
   eos_units.attr("ThermalUnits") = eos_units_init::thermal_units_init_tag;
   eos_units.attr("LengthTimeUnits") = eos_units_init::length_time_units_init_tag;
 
-  m.doc() = "Singularity EOS Python Bindings";
+  m.doc() = "Python bindings for Singularity EOS.";
 }