def test_to_dict_from_dict(self):
k = Kpoints.monkhorst_automatic([2, 2, 2], [0, 0, 0])
d = k.to_dict
k2 = Kpoints.from_dict(d)
self.assertEqual(k.kpts, k2.kpts)
self.assertEqual(k.style, k2.style)
self.assertEqual(k.kpts_shift, k2.kpts_shift)
def test_static_constructors(self):
kpoints = Kpoints.gamma_automatic([3, 3, 3], [0, 0, 0])
self.assertEqual(kpoints.style, "Gamma")
self.assertEqual(kpoints.kpts, [[3, 3, 3]])
kpoints = Kpoints.monkhorst_automatic([2, 2, 2], [0, 0, 0])
self.assertEqual(kpoints.style, "Monkhorst")
self.assertEqual(kpoints.kpts, [[2, 2, 2]])
kpoints = Kpoints.automatic(100)
self.assertEqual(kpoints.style, "Automatic")
self.assertEqual(kpoints.kpts, [[100]])
filepath = os.path.join(test_dir, 'POSCAR')
poscar = Poscar.from_file(filepath)
kpoints = Kpoints.automatic_density(poscar.struct, 500)
self.assertEqual(kpoints.kpts, [[2, 4, 4]])
def _vasp_kpoints_setup(self):
"""Parse mast_kpoints string, which should take the format:
number, number, number designation
examples: "3x3x3 M", "1x1x1 G". If no designation is given,
Monkhorst-Pack is assumed.
"""
name = self.keywords['name']
tryname = os.path.join(name, "KPOINTS")
if os.path.isfile(tryname):
#KPOINTS already exists. Do not overwrite.
my_kpoints = Kpoints.from_file(tryname)
return my_kpoints
if not (self.metafile.read_data('kpoints')==None):
kpoints = self.metafile.read_data('kpoints').split()
kmesh = (int(kpoints[0].split('x')[0]),int(kpoints[0].split('x')[1]),int(kpoints[0].split('x')[2]))
try: desig = kpoints[1].upper()
except IndexError: desig = 'M'
try: kshift = (float(kpoints[2]),float(kpoints[3]),float(kpoints[4]))
except IndexError: kshift = (0.0,0.0,0.0)
else:
if 'mast_kpoints' in self.keywords['program_keys'].keys():
kpoints = self.keywords['program_keys']['mast_kpoints']
else:
raise MASTError(self.__class__.__name__,"k-point instructions need to be set either in ingredients keyword mast_kpoints or scaling section in structure ingredient: No k-point settings for the ingredient %s"% name)
if len(kpoints) == 3:
desig = "M"
elif 'line' in str(kpoints[1]):
desig = 'L'
else:
desig = kpoints[3].upper()
if not desig == 'L':
kmesh = (int(kpoints[0]),int(kpoints[1]),int(kpoints[2]))
kshift = (0,0,0)
if desig == "M":
my_kpoints = Kpoints.monkhorst_automatic(kpts=kmesh,shift=kshift)
elif desig == "G":
my_kpoints = Kpoints.gamma_automatic(kpts=kmesh,shift=kshift)
elif desig == 'L':
my_kpoints='Line Mode\n'+'\n'.join(' '.join(kpoints).split(','))+'\n'
fp=open(name+'/KPOINTS','w')
fp.write(my_kpoints)
else:
raise MASTError(self.__class__.__name__,"kpoint designation " + desig + " not recognized.")
dirutil.lock_directory(name)
if not desig=='L':
my_kpoints.write_file(name + "/KPOINTS")
dirutil.unlock_directory(name)
return my_kpoints
