Commits (1)
......@@ -139,13 +139,12 @@ def Collect_Forces_aims(cell_obj, supercell_matrix, displacement, sym, tol = 1e-
if fnmatch(name, '*.out') == True:
aims_out = '%s/%s' % (directory, name)
logging.warn(
"!!! WARNING your file seems to have a wrong name proceeding with %s" % aims_out
"Your file seems to have a wrong name proceeding with %s" % aims_out
)
check_var = True
break
if check_var == False:
logging.warn("!!! No phonon calculations found")
sys.exit(1)
raise Exception("No phonon calculations found")
os.chdir("../")
Relative_Path.append(aims_out)
supercell_calculated = read_aims_output(aims_out)
......@@ -171,9 +170,8 @@ def Collect_Forces_aims(cell_obj, supercell_matrix, displacement, sym, tol = 1e-
force -= drift_force / forces.shape[0]
set_of_forces.append(forces)
else:
logging.warn(
"!!! calculated varies from expected supercell in FHI-aims output %s" % aims_out)
sys.exit(2)
raise Exception("calculated varies from expected supercell in FHI-aims output %s" % aims_out)
return set_of_forces, phonopy_obj, Relative_Path
......