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Changed warning in Arkane common.py to the string.format method
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alongd committed May 13, 2019
1 parent 41e1913 commit 7a34b5a
Showing 1 changed file with 3 additions and 4 deletions.
7 changes: 3 additions & 4 deletions arkane/common.py
Original file line number Diff line number Diff line change
Expand Up @@ -309,10 +309,9 @@ def check_conformer_energy(Vlist, path):
Vlist = numpy.array(Vlist, numpy.float64)
Vdiff = (Vlist[0] - numpy.min(Vlist)) * constants.E_h * constants.Na / 1000
if Vdiff >= 2: # we choose 2 kJ/mol to be the critical energy
logging.warning('the species corresponding to ' + str(os.path.basename(path))
+ ' is different in energy from the lowest energy conformer by '
+ "%0.2f" % Vdiff + ' kJ/mol. This can cause significant errors in your computed '
'rate constants. ')
logging.warning('the species corresponding to {path} is different in energy from the lowest energy conformer '
'by {diff} kJ/mol. This can cause significant errors in your computed rate constants.'.format(
path=os.path.basename(path), diff=Vdiff))


def get_element_mass(input_element, isotope=None):
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