def clean_and_store(self):
"""Store the output and clean the working direction after the FHI-aims
calculation has been completed.
"""
os.remove('geometry.in')
os.remove('control.in')
shutil.copy('result.out', self.dirname)
os.remove('result.out')
remover_file('geometry.in.next_step')
shutil.copy('geometry.out', self.dirname)
os.remove('geometry.out')
def clean_and_store(self):
"""Store the output and clean the working direction after the FHI-aims
calculation has been completed.
"""
try:
os.remove('geometry.in')
os.remove('control.in')
shutil.copy('result.out', self.dirname)
os.remove('result.out')
remover_file('geometry.in.next_step')
shutil.copy('geometry.out', self.dirname)
os.remove('geometry.out')
except IOError:
pass
def simple_or_restart():
""" Select the type of run. If the all backup files are present the run
will be restarted. Otherwise, the directory will be cleaned and a new run
will be started."""
for_restart = [
"backup_population.dat", "backup_mol.dat", "backup_min_energy.dat",
"backup_iteration.dat", "backup_blacklist.dat"
]
opt = "restart"
for filename in for_restart:
if glob.glob(filename):
pass
else:
opt = "simple"
if opt == "simple":
print("Cleaning up the directory")
for d in glob.glob("initial_*"):
remover_dir(d)
for d in glob.glob("generation_*_child*"):
remover_dir(d)
remover_dir("blacklist")
for f in [
"mol.sdf", "control.in", "geometry.in", "output.txt",
"result.out", "kill.dat"
]:
remover_file(f)
for f in for_restart:
remover_file(f)
if opt == "restart":
remover_file("kill.dat")
return opt
def simple_or_restart():
""" Select the type of run. If the all backup files are present the run
will be restarted. Otherwise, the directory will be cleaned and a new run
will be started."""
for_restart = [
"backup_population.dat",
"backup_mol.dat",
"backup_min_energy.dat",
"backup_iteration.dat",
"backup_blacklist.dat",
]
opt = "restart"
for filename in for_restart:
if glob.glob(filename):
pass
else:
opt = "simple"
if opt == "simple":
print_output("Cleaning up the directory")
for d in glob.glob("initial_*"):
remover_dir(d)
for d in glob.glob("generation_*_child*"):
remover_dir(d)
remover_dir("blacklist")
for f in ["mol.sdf", "control.in", "geometry.in", "output.txt", "result.out", "kill.dat"]:
remover_file(f)
for f in for_restart:
remover_file(f)
if opt == "restart":
remover_file("kill.dat")
return opt