add test for convertpw4qmcpack with qbox sample file

tests/converter/pwconverter_test.py

@@ -0,0 +1,89 @@
+from __future__ import print_function
+
+import argparse
+import filecmp
+import glob
+import os
+import subprocess
+import sys
+
+def run_test(cpw4q_exe, h5diff_exe, gold_file, conv_inp):
+    okay = True
+    
+    # Example invocation of converter for qbox sample file:
+    # convertpw4qmc foo.sample -o eshdf.h5
+
+    cmd = cpw4q_exe.split()
+    cmd.extend([conv_inp, '-o', 'eshdf.h5'])
+    p = subprocess.Popen(cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE)
+    stdout, stderr = p.communicate()
+
+    ret = p.returncode
+
+    if ret != 0:
+        print ("Return code from conversion nonzero: ", ret)
+        okay = False
+        
+    if len(stderr.strip()) != 0:
+        print ("Stderr not empty ")
+        print (stderr)
+        okay = False
+        
+    if not os.path.exists(gold_file):
+        print ("Gold file missing")
+        okay = False
+    else:
+        ret = os.system(h5diff_exe + ' -p 1e-8 ' + gold_file + ' eshdf.h5')
+        if ret==0:
+            print("   pass")
+            return True
+        else:
+            print("h5diff reported a difference")
+            print("   FAIL")
+            return False
+        
+    if okay:
+        print("   pass")
+    else:
+        print("   FAIL")
+    
+    return okay
+        
+
+def run_one_converter_test(cpw4q_exe, h5diff_exe):
+    conv_input_files = glob.glob('*.sample')
+    if len(conv_input_files) != 1:
+        print ("Unexpected number of input files (should be 1): ",
+               len(conv_input_files))
+        return False
+    conv_input_file = conv_input_files[0]
+    gold_file = 'gold.h5'
+    return run_test(cpw4q_exe, h5diff_exe, gold_file, conv_input_file)
+
+if __name__ == '__main__':
+    parser = argparse.ArgumentParser(description='Test convertpw4qmc')
+    parser.add_argument('test_name',
+                        help='Name of test to run (name of directory)')
+    parser.add_argument('--exe',
+                        default='convertpw4qmc',
+                        help='Location of convertpw4qmc 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_one_converter_test(args.exe, args.h5diff)
+
+    os.chdir(curr_dir)
+
+    if ret:
+        sys.exit(0)
+    sys.exit(1)