Spack Installation Fixes

src/scf/xc/libxc/libxc.cpp

@@ -17,6 +17,7 @@
 #include "libxc.hpp"
 #ifdef BUILD_LIBXC
 #include "xc.h"
+#include "xc_funcs.h"
 #endif
 
 namespace scf::xc::libxc {

tests/cxx/integration_tests/xc/libxc_energy.cpp

@@ -30,11 +30,10 @@ TEST_CASE("LibXCEnergy") {
     mm.change_submod("LibXC Energy", "Integration grid", "Grid From File");
     auto& mod = mm.at("LibXC Energy");
 
+    auto path = test_scf::get_test_directory_path();
+
     SECTION("He") {
-        // Assumes build directory is under root and we are running from the
-        // build directory
-        auto path = std::filesystem::current_path().parent_path();
-        path += "/tests/he_grid.txt";
+        path += "/he_grid.txt";
         mm.change_input("Grid From File", "Path to Grid File", path);
         auto rho    = test_scf::he_density<float_type>();
         auto aos    = test_scf::he_aos();
@@ -53,8 +52,7 @@ TEST_CASE("LibXCEnergy") {
     }
 
     SECTION("H2") {
-        auto path = std::filesystem::current_path().parent_path();
-        path += "/tests/h2_grid.txt";
+        path += "/h2_grid.txt";
         mm.change_input("Grid From File", "Path to Grid File", path);
         auto rho    = test_scf::h2_density<float_type>();
         auto aos    = test_scf::h2_aos();

tests/cxx/integration_tests/xc/libxc_potential.cpp

@@ -30,11 +30,10 @@ TEST_CASE("LibXCPotential") {
     mm.change_submod("LibXC Potential", "Integration grid", "Grid From File");
     auto& mod = mm.at("LibXC Potential");
 
+    auto path = test_scf::get_test_directory_path();
+
     SECTION("He") {
-        // Assumes build directory is under root and we are running from the
-        // build directory
-        auto path = std::filesystem::current_path().parent_path();
-        path += "/tests/he_grid.txt";
+        path += "/he_grid.txt";
         mm.change_input("Grid From File", "Path to Grid File", path);
         auto rho  = test_scf::he_density<float_type>();
         auto aos  = test_scf::he_aos();
@@ -53,8 +52,7 @@ TEST_CASE("LibXCPotential") {
     }
 
     SECTION("H2") {
-        auto path = std::filesystem::current_path().parent_path();
-        path += "/tests/h2_grid.txt";
+        path += "/h2_grid.txt";
         mm.change_input("Grid From File", "Path to Grid File", path);
         auto rho  = test_scf::h2_density<float_type>();
         auto aos  = test_scf::h2_aos();

tests/cxx/test_scf.hpp

@@ -18,6 +18,7 @@
 #include <catch2/catch_template_test_macros.hpp>
 #include <catch2/catch_test_macros.hpp>
 #include <catch2/matchers/catch_matchers_floating_point.hpp>
+#include <filesystem>
 #include <scf/scf.hpp>
 #include <simde/simde.hpp>
 
@@ -300,4 +301,15 @@ inline auto he_xc(chemist::qm_operator::xc_functional func) {
     auto rho = he_density<FloatType>();
     return simde::type::XC_e_type(func, es, rho);
 }
+
+inline std::filesystem::path get_test_directory_path() {
+    auto path = std::filesystem::current_path().parent_path();
+    // Spack testing hack
+    if(path.string().find("spack") != std::string::npos) {
+        path += "/spack-src";
+    }
+    path += "/tests";
+    return path;
+}
+
 } // namespace test_scf

tests/cxx/unit_tests/xc/aos_on_grid.cpp

@@ -30,11 +30,10 @@ TEST_CASE("AOsOnGrid") {
     scf::load_modules(mm);
     auto& mod = mm.at("AOs on a grid");
 
+    auto path = test_scf::get_test_directory_path();
+
     SECTION("He STO-3G on a realistic grid") {
-        // Assumes build directory is under root and we are running from the
-        // build directory
-        auto path = std::filesystem::current_path().parent_path();
-        path += "/tests/he_grid.txt";
+        path += "/he_grid.txt";
         mm.change_input("Grid From File", "Path to Grid File", path);
         using grid_pt = simde::MolecularGrid;
         auto he       = test_scf::make_he<chemist::Molecule>();
@@ -51,10 +50,7 @@ TEST_CASE("AOsOnGrid") {
     }
 
     SECTION("H2 STO-3G on a realistic grid") {
-        // Assumes build directory is under root and we are running from the
-        // build directory
-        auto path = std::filesystem::current_path().parent_path();
-        path += "/tests/h2_grid.txt";
+        path += "/h2_grid.txt";
         mm.change_input("Grid From File", "Path to Grid File", path);
         using grid_pt = simde::MolecularGrid;
         auto h2       = test_scf::make_h2<chemist::Molecule>();

tests/cxx/unit_tests/xc/density2grid.cpp

@@ -29,6 +29,8 @@ TEST_CASE("Density2Grid") {
     scf::load_modules(mm);
     auto& mod = mm.at("Density2Grid");
 
+    auto path = test_scf::get_test_directory_path();
+
     chemist::Grid grid; // Value doesn't matter for this test b/c of submodule
 
     SECTION("Fake AOs on a grid") {
@@ -48,8 +50,7 @@ TEST_CASE("Density2Grid") {
 
     SECTION("He STO-3G") {
         // Get the grid
-        auto path = std::filesystem::current_path().parent_path();
-        path += "/tests/he_grid.txt";
+        path += "/he_grid.txt";
         mm.change_input("Grid From File", "Path to Grid File", path);
         using grid_pt = simde::MolecularGrid;
         auto he       = test_scf::make_he<chemist::Molecule>();
@@ -66,8 +67,7 @@ TEST_CASE("Density2Grid") {
 
     SECTION("H2 STO-3G") {
         // Get the grid
-        auto path = std::filesystem::current_path().parent_path();
-        path += "/tests/h2_grid.txt";
+        path += "/h2_grid.txt";
         mm.change_input("Grid From File", "Path to Grid File", path);
         using grid_pt = simde::MolecularGrid;
         auto he       = test_scf::make_h2<chemist::Molecule>();

tests/cxx/unit_tests/xc/gau2grid.cpp

@@ -86,10 +86,8 @@ TEST_CASE("Gau2Grid") {
     }
 
     SECTION("A single s Gaussian on a realistic grid") {
-        // Assumes build directory is under root and we are running from the
-        // build directory
-        auto path = std::filesystem::current_path().parent_path();
-        path += "/tests/he_grid.txt";
+        auto path = test_scf::get_test_directory_path();
+        path += "/he_grid.txt";
         mm.change_input("Grid From File", "Path to Grid File", path);
         using grid_pt = simde::MolecularGrid;
         auto he       = test_scf::make_he<chemist::Molecule>();

tests/cxx/unit_tests/xc/libxc/libxc.cpp

@@ -16,6 +16,7 @@
 
 #include "../../../test_scf.hpp"
 #include "xc.h"
+#include "xc_funcs.h"
 #include <scf/xc/libxc/libxc.hpp>
 
 TEST_CASE("to_libxc_codes") {