log exact version of pygbe used
printed to STDOUT, the output log file and also saved into the results
dictionary pickle.
@@ -16,6 +16,7 @@ from datetime import datetime
from argparse import ArgumentParser
# Import self made modules
+import pygbe
from pygbe.gmres import gmres_mgs
from pygbe.classes import Timing, Parameters, IndexConstant
from pygbe.gpuio import dataTransfer
@@ -242,6 +243,7 @@ def main(argv=sys.argv, log_output=True, return_output_fname=False,
timestamp.tm_mday))
print('\tTime: {}:{}:{}'.format(timestamp.tm_hour, timestamp.tm_min,
timestamp.tm_sec))
+ print('\tPyGBe version: {}'.format(pygbe.__version__))
TIC = time.time()
print('Config file: {}'.format(configFile))
@@ -433,6 +435,8 @@ def main(argv=sys.argv, log_output=True, return_output_fname=False,
results_dict['E_coul_kcal'] = sum(E_coul)
results_dict['E_coul_kJ'] = sum(E_coul) * 4.184
+ results_dict['version'] = pygbe.__version__
+
output_pickle = outputfname.split('-')
output_pickle.pop(-1)
output_pickle.append('resultspickle')
