Python DFT (and Unit Test Race Condition) (#47)

* add Python DFT test

* MPI safe file names in grid_from_file.cpp

Author: jwaldrop107

tests/cxx/unit_tests/xc/grid_from_file.cpp

@@ -27,6 +27,10 @@ TEST_CASE("GridFromFile") {
     scf::load_modules(mm);
     auto& mod = mm.at("Grid From File");
 
+    int process_rank;
+    MPI_Comm_rank(mm.get_runtime().mpi_comm(), &process_rank);
+    auto rank_str = std::to_string(process_rank);
+
     auto h2 = test_scf::make_h2<chemist::Molecule>();
 
     SECTION("file doesn't exist") {
@@ -36,7 +40,7 @@ TEST_CASE("GridFromFile") {
     }
 
     SECTION("only three points") {
-        std::filesystem::path p = "unit_test_pretend_h2_grid.txt";
+        std::filesystem::path p = "only_three_points" + rank_str + ".txt";
         std::ofstream file(p);
         file << "1.0 2.0 3.0\n";
         file << "5.0 6.0 7.0 8.0\n";
@@ -47,7 +51,7 @@ TEST_CASE("GridFromFile") {
     }
 
     SECTION("five numbers points") {
-        std::filesystem::path p = "unit_test_pretend_h2_grid.txt";
+        std::filesystem::path p = "five_numbers_points" + rank_str + ".txt";
         std::ofstream file(p);
         file << "1.0 2.0 3.0 4.0 5.0\n";
         file << "5.0 6.0 7.0 8.0\n";
@@ -58,7 +62,7 @@ TEST_CASE("GridFromFile") {
     }
 
     SECTION("non-mumeric data") {
-        std::filesystem::path p = "unit_test_pretend_h2_grid.txt";
+        std::filesystem::path p = "non-numeric_data" + rank_str + ".txt";
         std::ofstream file(p);
         file << "1.0 2.0 3.0 hello\n";
         file << "5.0 6.0 7.0 8.0\n";
@@ -69,7 +73,7 @@ TEST_CASE("GridFromFile") {
     }
 
     SECTION("good file") {
-        std::filesystem::path p = "unit_test_pretend_h2_grid.txt";
+        std::filesystem::path p = "good_file" + rank_str + ".txt";
         std::ofstream file(p);
         file << "1.0 2.0 3.0 4.0\n";
         file << "5.0 6.0 7.0 8.0\n";
@@ -89,7 +93,7 @@ TEST_CASE("GridFromFile") {
     }
 
     SECTION("skip blank line") {
-        std::filesystem::path p = "unit_test_pretend_h2_grid.txt";
+        std::filesystem::path p = "skip_blank_line" + rank_str + ".txt";
         std::ofstream file(p);
         file << "1.0 2.0 3.0 4.0\n";
         file << "\n";

tests/python/integration_tests/driver/test_scf_driver.py

@@ -33,6 +33,18 @@ def test_scf_driver_diis(self):
         egy = self.mm.run_as(self.ao_energy, "SCF Driver", self.aos, self.sys)
         self.assertAlmostEqual(np.array(egy), -74.94208027122616, places=6)
 
+    def test_dft_driver(self):
+        func = chemist.qm_operator.xc_functional.PBE
+        RKS_op = "Restricted Kohn-Sham Op"
+        rks_op = "Restricted One-Electron Kohn-Sham Op"
+        self.mm.change_input(RKS_op, "XC Potential", func)
+        self.mm.change_input(rks_op, "XC Potential", func)
+        self.mm.change_submod("Loop", "One-electron Fock operator", rks_op)
+        self.mm.change_submod("Loop", "Fock operator", RKS_op)
+        self.mm.change_submod("Core guess", "Build Fock Operator", rks_op)
+        egy = self.mm.run_as(self.ao_energy, "SCF Driver", self.aos, self.sys)
+        self.assertAlmostEqual(np.array(egy), -75.22989870343218, places=6)
+
     def setUp(self):
         # Setup Module Manager
         self.mm = pp.ModuleManager(pz.runtime.RuntimeView())