Merge pull request #956 from alenaizan/timer

add total execution time to output.

psi4/extras.py

@@ -45,10 +45,26 @@ def clean_numpy_files():
 
 atexit.register(clean_numpy_files)
 
-# Exit printing
-def exit_printing():
-    time_string = datetime.datetime.now().strftime('%A, %d %B %Y %I:%M%p')
-    core.print_out( "\n    Psi4 stopped on: %s\n" % time_string)
+def exit_printing(start_time=None):
+    """Prints the exit time and status.
+
+    Parameters
+    ----------
+    start_time : datetime.datetime, optional
+        starting time from which the elapsed time is computed.
+ 
+    Returns
+    -------
+    None
+ 
+    """
+    end_time = datetime.datetime.now()
+    core.print_out( "\n    Psi4 stopped on: {}".format(end_time.strftime('%A, %d %B %Y %I:%M%p')))
+    if start_time is not None:
+        run_time = end_time - start_time
+        run_time = str(run_time).split('.')
+        run_time = run_time[0] + '.' + run_time[1][:2]
+        core.print_out( "\n    Psi4 wall time for execution: {}\n".format(run_time))
     if _success_flag_:
         core.print_out( "\n*** Psi4 exiting successfully. Buy a developer a beer!\n")
     else:

psi4/header.py

@@ -54,9 +54,9 @@ def print_header():
     header = """
     -----------------------------------------------------------------------
           Psi4: An Open-Source Ab Initio Electronic Structure Package
-                               Psi4 %s
+                               Psi4 {}
 
-                         Git: Rev %s
+                         Git: Rev {}
 
 
     R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
@@ -71,12 +71,12 @@ def print_header():
     -----------------------------------------------------------------------
 
 
-    Psi4 started on: %s
+    Psi4 started on: {}
 
-    Process ID: %d
-    Host:       %s
-    PSIDATADIR: %s
-    Memory:     %s
-    Threads:    %s
-    """ % (driver_info, git_info, time_string, pid, hostname, datadir, memory, threads)
+    Process ID: {}
+    Host:       {}
+    PSIDATADIR: {}
+    Memory:     {}
+    Threads:    {}
+    """.format(driver_info, git_info, time_string, pid, hostname, datadir, memory, threads)
     core.print_out(header)

psi4/run_psi4.py

@@ -32,6 +32,7 @@
 import sys
 import os
 import json
+import datetime
 import argparse
 from argparse import RawTextHelpFormatter
 
@@ -200,6 +201,7 @@
 psi4.core.set_memory_bytes(524288000, True)
 psi4.extras._input_dir_ = os.path.dirname(os.path.abspath(args["input"]))
 psi4.print_header()
+start_time = datetime.datetime.now()
 
 # Prepare scratch for inputparser
 if args["scratch"] is not None:
@@ -214,7 +216,7 @@
         json_data = json.load(f)
 
     psi4.extras._success_flag_ = True
-    psi4.extras.exit_printing()
+    psi4.extras.exit_printing(start_time)
     psi4.json_wrapper.run_json(json_data)
 
     with open(args["input"], 'w') as f:
@@ -255,7 +257,7 @@
                     atexit._exithandlers.remove(handler)
 
 # Register exit printing, failure GOTO coffee ELSE beer
-atexit.register(psi4.extras.exit_printing)
+atexit.register(psi4.extras.exit_printing, start_time)
 
 # Run the program!
 try: