Add unit test for GPAW4QMCPACK converter

src/QMCTools/CMakeLists.txt

@@ -51,6 +51,8 @@ if(USE_OBJECT_TARGET)
   target_link_libraries(qmcfinitesize qmcparticle qmcutil)
 endif()
 
+configure_file(gpaw4qmcpack ${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/gpaw4qmcpack COPYONLY)
+
 install(TARGETS convert4qmc qmc-extract-eshdf-kvectors qmc-get-supercell qmc-check-affinity convertpw4qmc qmcfinitesize
         RUNTIME DESTINATION bin)
 

tests/converter/CMakeLists.txt

@@ -63,3 +63,21 @@ add_converter_test(test_LiH_qp)
 add_converter_test(test_C4_MSD_excited)
 add_converter_test(test_diamond2_rmg)
 add_converter_test(test_O_rmg)
+
+# add tests for GPAW4QMCPACK converter
+function(ADD_GPAW4QMCPACK_TEST test_name)
+	set(EXE_NAME ${qmcpack_BINARY_DIR}/bin/gpaw4qmcpack)
+  execute_process(COMMAND ${CMAKE_COMMAND} -E copy "${CMAKE_CURRENT_SOURCE_DIR}/gpaw4qmcpack_test.py"
+                          "${CMAKE_CURRENT_BINARY_DIR}")
+  execute_process(COMMAND ${CMAKE_COMMAND} -E copy_directory "${CMAKE_CURRENT_SOURCE_DIR}/${test_name}"
+                          "${CMAKE_CURRENT_BINARY_DIR}/${test_name}")
+  add_test(NAME gpaw4qmcpack_test COMMAND "${CMAKE_CURRENT_BINARY_DIR}/gpaw4qmcpack_test.py"
+	 "${CMAKE_CURRENT_BINARY_DIR}/${test_name}"
+	 --exe "${EXE_NAME}" --h5diff "${HDF5_DIFF_EXECUTABLE}")
+  message(${EXE_NAME})
+  set_tests_properties(gpaw4qmcpack_test PROPERTIES
+                         FAIL_REGULAR_EXPRESSION "  FAIL"
+                         PASS_REGULAR_EXPRESSION "  pass"
+                         TIMEOUT 120 LABELS "converter;deterministic")
+endfunction()
+add_gpaw4qmcpack_test(test_Si_diamond)

tests/converter/gpaw4qmcpack_test.py

@@ -0,0 +1,88 @@
+#!/usr/bin/env python3
+
+import argparse
+import os
+import subprocess
+import sys
+
+# unit test GPAW4QMCPACK
+
+# TODO: implement and test converter generated QMCPACK input
+
+def run_gpaw4qmcpack_test(test_name, g4q_exe, h5diff_exe):
+    okay = True
+
+    # Example invocation of converter
+    #gpaw4qmcpack infile.gpw outfile.h5 --density
+
+    infile = 'restart.gpw'
+    outfile = 'test.orbs.h5'
+    cmd = [g4q_exe,infile,outfile]
+
+    p = subprocess.Popen(cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE, universal_newlines=True)
+    stdout, stderr = p.communicate()
+
+    file_out = open('stdout.txt', 'w')
+    file_out.write(stdout)
+    file_out.close()
+    if len(stderr) > 0 :
+        file_err = open('stderr.txt', 'w')
+        file_err.write(stderr)
+        file_err.close()
+
+    ret = p.returncode
+
+    if ret != 0:
+        print("Return code nonzero: ", ret)
+        okay = False
+
+    if len(stderr.strip()) != 0:
+        # some MPI output on stderr is okay
+        # TODO - more general way of checking acceptable stderr strings
+        if not stderr.startswith('Rank'):
+            print("Stderr not empty")
+            print(stderr)
+            okay = False
+
+    ret = os.system(h5diff_exe + ' -d 0.000001 gold.orbs.h5 test.orbs.h5')
+    # if it's okay up to this point
+    if ret==0 and okay:
+        print("  pass")
+        return True
+    else:
+        print("h5diff reported a difference")
+        print("  FAIL")
+        return False
+
+    return okay
+
+
+if __name__ == '__main__':
+    parser = argparse.ArgumentParser(description='Test gpaw4qmcpck')
+    parser.add_argument('test_name',
+                        default='test_Si_diamond',
+                        help='Name of test to run (name of directory)')
+    parser.add_argument('--exe',
+                        default='gpaw4qmcpack',
+                        help='Location of gpaw4qmcpack executable')
+    parser.add_argument('--h5diff',
+                        default='h5diff',
+                        help='Location of h5diff executable')
+    args = parser.parse_args()
+
+    test_dir = args.test_name
+    if not os.path.exists(test_dir):
+        print("Test not found: ", test_dir)
+        sys.exit(1)
+
+    curr_dir = os.getcwd()
+    os.chdir(test_dir)
+
+    ret = run_gpaw4qmcpack_test(test_dir, args.exe, args.h5diff)
+
+    os.chdir(curr_dir)
+
+    if ret:
+        sys.exit(0)
+    sys.exit(1)
+

tests/converter/test_Si_diamond/run_si.py

@@ -0,0 +1,23 @@
+#!/usr/bin/env python3
+
+# This file provided just for reference, not executed in the test
+
+from ase.build import bulk
+from ase.units import Ry
+from gpaw import GPAW,PW,FermiDirac,setup_paths
+
+silicon = bulk('Si', 'diamond', a=5.459)
+
+econv = 1e-9*2*Ry
+ecut  = 30*Ry
+silicon.calc = GPAW(xc='PBE',
+        setups      = {'default':'sg15'}, # Based on standard library of soft SG15 ecps
+        mode        = PW(ecut,force_complex_dtype=True), # give all modes explicitly
+        txt         = 'silicon.txt',
+        kpts        = (2,2,2),
+        occupations = FermiDirac(0.1),
+        convergence = {'energy':econv},
+        symmetry    = 'off'  
+        )
+silicon.get_potential_energy()
+silicon.calc.write('Si.gpw',mode='all') # important to request mode='all'