Sigma Uncertainty Tracking Option

.github/enable_sigma.cmake

@@ -0,0 +1 @@
+set(ENABLE_SIGMA ON)

.github/workflows/pull_request.yaml

@@ -29,3 +29,13 @@ jobs:
       compilers: '["gcc-11", "clang-14"]'
       doc_target: 'tensorwrapper_cxx_api'
     secrets: inherit
+  Test-Enable-Sigma:
+    uses: NWChemEx/.github/.github/workflows/common_pull_request.yaml@master
+    with:
+      config_file: ''
+      source_dir: ''
+      format_python: false
+      compilers: '["gcc-11", "clang-14"]'
+      repo_toolchain: ".github/enable_sigma.cmake"
+      doc_target: ''
+    secrets: inherit

CMakeLists.txt

@@ -36,57 +36,49 @@ nwx_cxx_api_docs("${project_inc_dir}" "${project_src_dir}")
 cmaize_option_list(
     BUILD_TESTING OFF "Should we build the tests?"
     BUILD_PYBIND11_PYBINDINGS OFF "Should we build Python3 bindings?"
-    ENABLE_EIGEN_SUPPORT ON "Should we enable Eigen support?"
+    ENABLE_SIGMA OFF "Should we enable Sigma for uncertainty tracking?"
 )
 
-configure_file(cmake/config.hpp.in config.hpp @ONLY)
+### Dependendencies ###
+include(get_utilities)
 
-cmaize_find_or_build_dependency(
-    utilities
-    URL github.com/NWChemEx/utilities
-    BUILD_TARGET utilities
-    FIND_TARGET nwx::utilities
-    CMAKE_ARGS BUILD_TESTING=OFF
-)
-
-cmaize_find_or_build_dependency(
-    parallelzone
-    URL github.com/NWChemEx/ParallelZone
-    BUILD_TARGET parallelzone
-    FIND_TARGET nwx::parallelzone
-    CMAKE_ARGS BUILD_TESTING=OFF
-)
+include(get_parallelzone)
 
 find_package(Boost REQUIRED)
 
-cmaize_find_or_build_optional_dependency(
+cmaize_find_or_build_dependency(
     eigen
-    ENABLE_EIGEN_SUPPORT
     URL https://www.gitlab.com/libeigen/eigen
     VERSION 2e76277bd049f7bec36b0f908c69734a42c5234f
     BUILD_TARGET eigen
     FIND_TARGET Eigen3::Eigen
 )
 
+cmaize_find_or_build_optional_dependency(
+    sigma
+    ENABLE_SIGMA
+    URL github.com/QCUncertainty/sigma
+    VERSION ad74a8305c615a825919b3ad067fdcdf4e578ed0
+    BUILD_TARGET sigma
+    FIND_TARGET sigma::sigma
+    CMAKE_ARGS BUILD_TESTING=OFF
+               ENABLE_EIGEN_SUPPORT=ON
+)
+
 cmaize_add_library(
     ${PROJECT_NAME}
     SOURCE_DIR "${project_src_dir}"
     INCLUDE_DIRS "${project_inc_dir}"
-    DEPENDS utilities parallelzone Boost::boost eigen
+    DEPENDS utilities parallelzone Boost::boost eigen sigma
 )
 target_include_directories(${PROJECT_NAME} PUBLIC "${CMAKE_CURRENT_BINARY_DIR}")
 
 if("${BUILD_TESTING}")
     set(cxx_test_dir "${CMAKE_CURRENT_LIST_DIR}/tests/cxx")
     set(cxx_unit_test_dir "${cxx_test_dir}/unit_tests/${PROJECT_NAME}")
 
-    cmaize_find_or_build_dependency(
-        Catch2
-        URL github.com/catchorg/Catch2
-        BUILD_TARGET Catch2
-        FIND_TARGET Catch2::Catch2
-        VERSION v3.6.0
-    )
+    include(get_catch2)
+
     cmaize_add_tests(
         test_unit_${PROJECT_NAME}
         SOURCE_DIR "${cxx_unit_test_dir}"

include/tensorwrapper/allocator/eigen.hpp

@@ -18,6 +18,10 @@
 #include <tensorwrapper/allocator/replicated.hpp>
 #include <tensorwrapper/buffer/buffer_fwd.hpp>
 
+#ifdef ENABLE_SIGMA
+#include <sigma/sigma.hpp>
+#endif
+
 namespace tensorwrapper::allocator {
 
 /** @brief Used to allocate buffers which rely on Eigen tensors.
@@ -264,21 +268,26 @@ class Eigen : public Replicated {
 // -- Explicit class template declarations
 // -----------------------------------------------------------------------------
 
-#define DECLARE_EIGEN_ALLOCATOR(RANK)         \
-    extern template class Eigen<float, RANK>; \
-    extern template class Eigen<double, RANK>
-
-DECLARE_EIGEN_ALLOCATOR(0);
-DECLARE_EIGEN_ALLOCATOR(1);
-DECLARE_EIGEN_ALLOCATOR(2);
-DECLARE_EIGEN_ALLOCATOR(3);
-DECLARE_EIGEN_ALLOCATOR(4);
-DECLARE_EIGEN_ALLOCATOR(5);
-DECLARE_EIGEN_ALLOCATOR(6);
-DECLARE_EIGEN_ALLOCATOR(7);
-DECLARE_EIGEN_ALLOCATOR(8);
-DECLARE_EIGEN_ALLOCATOR(9);
-DECLARE_EIGEN_ALLOCATOR(10);
+#define DECLARE_EIGEN_ALLOCATOR(TYPE)     \
+    extern template class Eigen<TYPE, 0>; \
+    extern template class Eigen<TYPE, 1>; \
+    extern template class Eigen<TYPE, 2>; \
+    extern template class Eigen<TYPE, 3>; \
+    extern template class Eigen<TYPE, 4>; \
+    extern template class Eigen<TYPE, 5>; \
+    extern template class Eigen<TYPE, 6>; \
+    extern template class Eigen<TYPE, 7>; \
+    extern template class Eigen<TYPE, 8>; \
+    extern template class Eigen<TYPE, 9>; \
+    extern template class Eigen<TYPE, 10>
+
+DECLARE_EIGEN_ALLOCATOR(float);
+DECLARE_EIGEN_ALLOCATOR(double);
+
+#ifdef ENABLE_SIGMA
+DECLARE_EIGEN_ALLOCATOR(sigma::UFloat);
+DECLARE_EIGEN_ALLOCATOR(sigma::UDouble);
+#endif
 
 #undef DECLARE_EIGEN_ALLOCATOR
 

include/tensorwrapper/backends/eigen.hpp

@@ -15,23 +15,11 @@
  */
 
 #pragma once
-#include "config.hpp"
-#ifdef TENSORWRAPPER_HAS_EIGEN
 #include <unsupported/Eigen/CXX11/Tensor>
-#endif
 
 namespace tensorwrapper::eigen {
 
-#ifdef TENSORWRAPPER_HAS_EIGEN
-
 template<typename FloatType, unsigned short Rank>
 using data_type = Eigen::Tensor<FloatType, int(Rank), Eigen::RowMajor>;
 
-#else
-
-template<typename, unsigned short>
-using data_type = std::nullptr_t;
-
-#endif
-
 } // namespace tensorwrapper::eigen

include/tensorwrapper/buffer/eigen.hpp

@@ -18,6 +18,10 @@
 #include <tensorwrapper/backends/eigen.hpp>
 #include <tensorwrapper/buffer/replicated.hpp>
 
+#ifdef ENABLE_SIGMA
+#include <sigma/sigma.hpp>
+#endif
+
 namespace tensorwrapper::buffer {
 
 /** @brief A buffer which wraps an Eigen tensor.
@@ -144,6 +148,10 @@ class Eigen : public Replicated {
      *  Two Eigen objects are value equal if they both have the same layout and
      *  they both have the same values.
      *
+     *  @note For tensors where the @p FloatType is an uncertain floating point
+     *  number, the tensors are required to have the same sources of
+     *  uncertainty.
+     *
      *  @param[in] rhs The object to compare against.
      *
      *  @return True if *this is value equal to @p rhs and false otherwise.
@@ -153,7 +161,7 @@ class Eigen : public Replicated {
     bool operator==(const Eigen& rhs) const noexcept {
         if(my_base_type::operator!=(rhs)) return false;
         eigen::data_type<FloatType, 0> r = (m_tensor_ - rhs.m_tensor_).sum();
-        return r() == 0.0;
+        return r() == FloatType(0.0);
     }
 
     /** @brief Is *this different from @p rhs?
@@ -217,21 +225,26 @@ class Eigen : public Replicated {
     data_type m_tensor_;
 };
 
-#define DECLARE_EIGEN_BUFFER(RANK)            \
-    extern template class Eigen<float, RANK>; \
-    extern template class Eigen<double, RANK>
-
-DECLARE_EIGEN_BUFFER(0);
-DECLARE_EIGEN_BUFFER(1);
-DECLARE_EIGEN_BUFFER(2);
-DECLARE_EIGEN_BUFFER(3);
-DECLARE_EIGEN_BUFFER(4);
-DECLARE_EIGEN_BUFFER(5);
-DECLARE_EIGEN_BUFFER(6);
-DECLARE_EIGEN_BUFFER(7);
-DECLARE_EIGEN_BUFFER(8);
-DECLARE_EIGEN_BUFFER(9);
-DECLARE_EIGEN_BUFFER(10);
+#define DECLARE_EIGEN_BUFFER(TYPE)        \
+    extern template class Eigen<TYPE, 0>; \
+    extern template class Eigen<TYPE, 1>; \
+    extern template class Eigen<TYPE, 2>; \
+    extern template class Eigen<TYPE, 3>; \
+    extern template class Eigen<TYPE, 4>; \
+    extern template class Eigen<TYPE, 5>; \
+    extern template class Eigen<TYPE, 6>; \
+    extern template class Eigen<TYPE, 7>; \
+    extern template class Eigen<TYPE, 8>; \
+    extern template class Eigen<TYPE, 9>; \
+    extern template class Eigen<TYPE, 10>
+
+DECLARE_EIGEN_BUFFER(float);
+DECLARE_EIGEN_BUFFER(double);
+
+#ifdef ENABLE_SIGMA
+DECLARE_EIGEN_BUFFER(sigma::UFloat);
+DECLARE_EIGEN_BUFFER(sigma::UDouble);
+#endif
 
 #undef DECLARE_EIGEN_BUFFER
 

src/tensorwrapper/allocator/eigen.cpp

@@ -107,21 +107,26 @@ typename EIGEN::buffer_base_pointer EIGEN::allocate_(layout_pointer playout) {
 
 // -- Explicit class template instantiation
 
-#define DEFINE_EIGEN_ALLOCATOR(RANK)   \
-    template class Eigen<float, RANK>; \
-    template class Eigen<double, RANK>
-
-DEFINE_EIGEN_ALLOCATOR(0);
-DEFINE_EIGEN_ALLOCATOR(1);
-DEFINE_EIGEN_ALLOCATOR(2);
-DEFINE_EIGEN_ALLOCATOR(3);
-DEFINE_EIGEN_ALLOCATOR(4);
-DEFINE_EIGEN_ALLOCATOR(5);
-DEFINE_EIGEN_ALLOCATOR(6);
-DEFINE_EIGEN_ALLOCATOR(7);
-DEFINE_EIGEN_ALLOCATOR(8);
-DEFINE_EIGEN_ALLOCATOR(9);
-DEFINE_EIGEN_ALLOCATOR(10);
+#define DEFINE_EIGEN_ALLOCATOR(TYPE) \
+    template class Eigen<TYPE, 0>;   \
+    template class Eigen<TYPE, 1>;   \
+    template class Eigen<TYPE, 2>;   \
+    template class Eigen<TYPE, 3>;   \
+    template class Eigen<TYPE, 4>;   \
+    template class Eigen<TYPE, 5>;   \
+    template class Eigen<TYPE, 6>;   \
+    template class Eigen<TYPE, 7>;   \
+    template class Eigen<TYPE, 8>;   \
+    template class Eigen<TYPE, 9>;   \
+    template class Eigen<TYPE, 10>
+
+DEFINE_EIGEN_ALLOCATOR(float);
+DEFINE_EIGEN_ALLOCATOR(double);
+
+#ifdef ENABLE_SIGMA
+DEFINE_EIGEN_ALLOCATOR(sigma::UFloat);
+DEFINE_EIGEN_ALLOCATOR(sigma::UDouble);
+#endif
 
 #undef DEFINE_EIGEN_ALLOCATOR
 

src/tensorwrapper/buffer/eigen.cpp

@@ -234,21 +234,26 @@ TPARAMS typename EIGEN::dsl_reference EIGEN::contraction_(
 #undef EIGEN
 #undef TPARAMS
 
-#define DEFINE_EIGEN_BUFFER(RANK)      \
-    template class Eigen<float, RANK>; \
-    template class Eigen<double, RANK>
-
-DEFINE_EIGEN_BUFFER(0);
-DEFINE_EIGEN_BUFFER(1);
-DEFINE_EIGEN_BUFFER(2);
-DEFINE_EIGEN_BUFFER(3);
-DEFINE_EIGEN_BUFFER(4);
-DEFINE_EIGEN_BUFFER(5);
-DEFINE_EIGEN_BUFFER(6);
-DEFINE_EIGEN_BUFFER(7);
-DEFINE_EIGEN_BUFFER(8);
-DEFINE_EIGEN_BUFFER(9);
-DEFINE_EIGEN_BUFFER(10);
+#define DEFINE_EIGEN_BUFFER(TYPE)  \
+    template class Eigen<TYPE, 0>; \
+    template class Eigen<TYPE, 1>; \
+    template class Eigen<TYPE, 2>; \
+    template class Eigen<TYPE, 3>; \
+    template class Eigen<TYPE, 4>; \
+    template class Eigen<TYPE, 5>; \
+    template class Eigen<TYPE, 6>; \
+    template class Eigen<TYPE, 7>; \
+    template class Eigen<TYPE, 8>; \
+    template class Eigen<TYPE, 9>; \
+    template class Eigen<TYPE, 10>
+
+DEFINE_EIGEN_BUFFER(float);
+DEFINE_EIGEN_BUFFER(double);
+
+#ifdef ENABLE_SIGMA
+DEFINE_EIGEN_BUFFER(sigma::UFloat);
+DEFINE_EIGEN_BUFFER(sigma::UDouble);
+#endif
 
 #undef DEFINE_EIGEN_BUFFER
 

tests/cxx/unit_tests/tensorwrapper/allocator/eigen.cpp

@@ -22,7 +22,13 @@
 
 using namespace tensorwrapper;
 
-TEMPLATE_TEST_CASE("EigenAllocator", "", float, double) {
+#ifdef ENABLE_SIGMA
+using types2test = std::tuple<float, double, sigma::UFloat, sigma::UDouble>;
+#else
+using types2test = std::tuple<float, double>;
+#endif
+
+TEMPLATE_LIST_TEST_CASE("EigenAllocator", "", types2test) {
     using scalar_alloc_type   = allocator::Eigen<TestType, 0>;
     using vector_alloc_type   = allocator::Eigen<TestType, 1>;
     using matrix_alloc_type   = allocator::Eigen<TestType, 2>;