def run_gaussmd(com_file):
name = com_file[5].split(" ")[-1].strip()
run_dir = name+"_run"
try:
os.mkdir(run_dir)
except OSError:
shutil.rmtree(run_dir)
os.mkdir(run_dir)
com = ga_tasks.com_writer(com_file,name)
sb.call(("mv "+com+" "+run_dir),shell=True)
os.chdir(run_dir)
sb.call(("g09run "+com),shell=True)
outfile = name+".log"
max_d_moment = ga_tasks.max_d_grabber(outfile)
os.chdir("..")
shutil.rmtree(run_dir)
return(name,max_d_moment)
def run_gaussmd(com_file):
name = com_file[5].split(" ")[-1].strip()
run_dir = name + "_run"
try:
os.mkdir(run_dir)
except OSError:
shutil.rmtree(run_dir)
os.mkdir(run_dir)
com = ga_tasks.com_writer(com_file, name)
sb.call(("mv " + com + " " + run_dir), shell=True)
os.chdir(run_dir)
sb.call(("g09run " + com), shell=True)
outfile = name + ".log"
max_d_moment = ga_tasks.max_d_grabber(outfile)
os.chdir("..")
shutil.rmtree(run_dir)
return (name, max_d_moment)
def run_gauss(com_file):
name = com_file[5].split(" ")[-1].strip()
run_dir = name+"_run"
try:
os.mkdir(run_dir)
except OSError:
shutil.rmtree(run_dir)
os.mkdir(run_dir)
com = ga_tasks.com_writer(com_file,name)
sb.call(("mv "+com+" "+run_dir),shell=True)
os.chdir(run_dir)
sb.call(("g09 "+com),shell=True)
outfile = name+".log"
energy = ga_tasks.energy_grabber(outfile)
structure = ga_tasks.structure_grabber(outfile)
os.chdir("..")
shutil.rmtree(run_dir)
return (name,energy,structure)
def run_gauss(com_file):
name = com_file[5].split(" ")[-1].strip()
run_dir = name + "_run"
try:
os.mkdir(run_dir)
except OSError:
shutil.rmtree(run_dir)
os.mkdir(run_dir)
com = ga_tasks.com_writer(com_file, name)
sb.call(("mv " + com + " " + run_dir), shell=True)
os.chdir(run_dir)
sb.call(("g09 " + com), shell=True)
outfile = name + ".log"
energy = ga_tasks.energy_grabber(outfile)
structure = ga_tasks.structure_grabber(outfile)
os.chdir("..")
shutil.rmtree(run_dir)
return (name, energy, structure)