def calculate(self, quantities=['energy'], keep_files=False):
""" Run calculation """
Calculator.write_input(self, self.qmconf)
# set enviroment.
os.environ['GAUSS_SCRDIR'] = os.path.abspath(self.calc_dir)
#os.environ['GAUSS_EXEDIR'] = self.program_path # needed for g09.
# Run calculation.
self.write_input() # write input
command = self.program_path + "/g16 " + self.label + '.com'
os.chdir(self.calc_dir) # move to working dir
output = os.popen(command).read() # run calculation
os.chdir('..') # get out of working dir
# extract results from quantities.
results = Calculator.read_results(self, self.qmconf, output, quantities)
# write output if keep_files = True
if keep_files:
with open(self.label + ".out", 'w') as f:
f.write(output)
self.clean(keep_files)
return results
def calculate(self, quantities=['energy'], keep_files=False):
"""Run xTB calculation and return dict of results"""
Calculator.write_input(self, self.qmconf)
self.write_input() # write input file
command = self.input_cmd() # command to run xTB
os.chdir(self.calc_dir) # move into working dir.
output = os.popen(command).read() # run calculation.
os.chdir('..') # get out of working dir.
# extract results from quantities.
results = Calculator.read_results(self, self.qmconf, output, quantities)
if keep_files:
with open(self.label + ".out", 'w') as f:
f.write(output)
self.clean(keep_files)
return results
def calculate(self, quantities=['energy'], keep_files=False):
""" Run calculation """
Calculator.write_input(self, self.qmconf)
self.write_input() # write input
command = self.program_path + " " + self.label + '.inp' + ' 2>' + self.scr_dir + '/' + self.label + '.log'
os.chdir(self.calc_dir) # create working dir
output = os.popen(command).read() # run calculation
os.chdir('..') # get out of working dir
# extract results from quantities.
results = Calculator.read_results(self, self.qmconf, output,
quantities)
if keep_files:
with open(self.label + ".out", 'w') as f:
f.write(output)
self.clean(keep_files)
return results