added test running moldft with 2 mpi processes

src/apps/moldft/CMakeLists.txt

@@ -13,6 +13,7 @@ add_mad_executable(testperiodicdft testperiodicdft.cc MADchem)
 
 if(BUILD_TESTING)
   add_scripted_tests(test_energy.py moldft "short;applications")
+  add_scripted_tests(test_energy_mpi_parallel.py moldft "short;applications")
 endif()
 
 

src/apps/moldft/mad_moldft_test_energy_mpi_parallel.py.calc_info.ref.json

@@ -0,0 +1,101 @@
+{
+    "calcinfo_nalpha": 1,
+    "calcinfo_natom": 1,
+    "calcinfo_nbeta": 1,
+    "calcinfo_nmo": 2,
+    "k": 8,
+    "parameters": {
+        "charge": 0.0,
+        "conv_only_dens": false,
+        "dconv": 0.001,
+        "derivatives": false,
+        "dipole": false,
+        "econv": 0.0001,
+        "ginitial_hessian": false,
+        "gmaxiter": 20,
+        "gopt": false,
+        "gprec": 0.0001,
+        "gtest": false,
+        "gtol": 0.0001,
+        "gval": 1e-05,
+        "k": -1,
+        "l": 50.0,
+        "lo": 0.013396,
+        "loadbalparts": 2,
+        "maxiter": 1,
+        "maxrotn": 0.25,
+        "maxsub": 10,
+        "nalpha": 1,
+        "nbeta": 1,
+        "nio": 1,
+        "nmo_alpha": 1,
+        "nmo_beta": 1,
+        "no_compute": false,
+        "nopen": 0,
+        "npt_plot": 101,
+        "nv_factor": 1,
+        "nvalpha": 0,
+        "nvbeta": 0,
+        "orbitalshift": 0.0,
+        "plotcoul": false,
+        "plotdens": false,
+        "plothi": -1,
+        "plotlo": 0,
+        "print_level": 3,
+        "psp_calc": false,
+        "pure_ae": true,
+        "restart": false,
+        "restartao": false,
+        "save": true,
+        "smear": 0.0,
+        "spin_restricted": true,
+        "vnucextra": 2
+    },
+    "return_energy": -2.861353410011521,
+    "scf_e_data": {
+        "e_coulomb": [
+            2.018645448166965,
+            2.04048235799564
+        ],
+        "e_kinetic": [
+            2.7628170728201096,
+            2.8227846011865667
+        ],
+        "e_local": [
+            0.0,
+            0.0
+        ],
+        "e_nrep": [
+            0.0,
+            0.0
+        ],
+        "e_nuclear": [
+            -6.626451864301439,
+            -6.704379191630678
+        ],
+        "e_pcm": [
+            0.0,
+            0.0
+        ],
+        "e_tot": [
+            -2.8543126357346864,
+            -2.861353410011521
+        ],
+        "e_xc": [
+            -1.0093232924203221,
+            -1.0202411775630498
+        ],
+        "iterations": 2
+    },
+    "scf_eigenvalues_a": {
+        "dims": [
+            1
+        ],
+        "size": 1,
+        "vals": [
+            -0.5563790539362039
+        ]
+    },
+    "time": "2023-01-13 23:48:06",
+    "wall_time": 1.9541189670562744
+}

src/apps/moldft/test_energy_mpi_parallel.py

@@ -0,0 +1,37 @@
+#!/usr/bin/env python3
+
+import sys
+import subprocess
+sys.path.append("@CMAKE_SOURCE_DIR@/bin")
+from madjsoncompare import madjsoncompare
+
+if __name__ == "__main__":
+
+    # some user output
+    print("Testing @BINARY@/@TESTCASE@")
+    print(" reference files found in directory: @SRCDIR@")
+
+    prefix='mad_@BINARY@_@TESTCASE@'
+    outputfile=prefix+'.calc_info.json'
+    referencefile="@SRCDIR@/"+prefix+".calc_info.ref.json"
+
+    # run test
+    global_arguments=' --geometry=he'
+    dft_arguments=' --dft="maxiter=1; econv=1.e-4; dconv=1.e-3; prefix='+prefix+'"'
+    other_arguments=''
+    cmd='rm '+outputfile+'; MAD_NUM_THREADS=1 mpirun -np 2 ./@BINARY@ '+global_arguments + dft_arguments  + other_arguments
+    print("executing \n ",cmd)
+#    p=subprocess.run(cmd,shell=True,capture_output=True, text=True)
+    p=subprocess.run(cmd,shell=True,stdout=subprocess.PIPE, stderr=subprocess.PIPE , universal_newlines=True)
+
+    print("finished with run")
+    print(p.stdout)
+    exitcode=p.returncode
+    print("exitcode ",exitcode)
+
+    # compare results
+    cmp=madjsoncompare(outputfile,referencefile)
+    cmp.compare(["return_energy"],1.e-4)
+    print("final success: ",cmp.success)
+
+    sys.exit(p.returncode + exitcode)