def __init__(self, *args):
if len(args) != 0 and isinstance(args[0], Info):
self.info = args[0]
else:
self.info = Info()
self._poscar = Poscar(self.info)
self._incar = Incar(self.info)
self._doscar = Doscar(self.info)
self._chgcar = Chgcar(self.info)
self.com = Com(self.info)
self.tags = self.info.tags
self.atoms = self.info.atoms
for arg in args:
if isinstance(arg, str):
self.read(arg)
class Vaspm:
def __init__(self, *args):
if len(args) != 0 and isinstance(args[0], Info):
self.info = args[0]
else:
self.info = Info()
self._poscar = Poscar(self.info)
self._incar = Incar(self.info)
self._doscar = Doscar(self.info)
self._chgcar = Chgcar(self.info)
self.com = Com(self.info)
self.tags = self.info.tags
self.atoms = self.info.atoms
for arg in args:
if isinstance(arg, str):
self.read(arg)
def read(self, *args):
if len(args) == 0:
args = "."
for arg in args:
if os.path.isdir(arg):
self.read_poscar(arg)
self.read_incar(arg)
self.set_magmom_in_to_pos()
self.set_LDAU_tag_to_elem()
elif isinstance(arg, int):
self.read_poscar("POSCAR" + str(arg))
self.read_incar("INCAR" + str(arg))
self.set_magmom_in_to_pos()
self.set_LDAU_tag_to_elem()
else:
if "POSCAR" in arg:
self.read_poscar(arg)
elif "INCAR" in arg:
self.read_incar(arg)
def write(self, mark):
if isinstance(mark, int):
num = str(mark)
pos = "POSCAR" + num
inc = "INCAR" + num
elif os.path.isdir(mark):
pos = os.path.join(mark, "POSCAR")
inc = os.path.join(mark, "INCAR")
else:
raise RuntimeError
self.set_magmom_pos_to_in()
self.set_LDAU_elem_to_tag()
self.write_poscar(pos)
self.write_incar(inc)
def make(self, dir_name):
os.mkdir(dir_name)
self.set_magmom_pos_to_in()
self.set_LDAU_elem_to_tag()
self.write_poscar(os.path.join(dir_name, "POSCAR"))
self.write_incar(os.path.join(dir_name, "INCAR"))
def read_poscar(self, adress="POSCAR"):
if os.path.isfile(adress):
self._poscar.read(adress)
elif os.path.isdir(adress):
adress = os.path.join(adress, "POSCAR")
if os.path.isfile(adress):
self._poscar.read(adress)
else:
print("Failed to read")
def write_poscar(self, adress):
if os.path.isdir(adress):
adress = os.path.join(adress, "POSCAR")
self._poscar.write(adress)
def read_incar(self, adress="INCAR"):
if os.path.isfile(adress):
self._incar.read(adress)
elif os.path.isdir(adress):
adress = os.path.join(adress, "INCAR")
if os.path.isfile(adress):
self._incar.read(adress)
else:
print("Failed to read")
def write_incar(self, adress):
if os.path.isdir(adress):
adress = os.path.join(adress, "INCAR")
self._incar.write(adress)
def read_chgcar(self, adress):
if os.path.isdir(adress):
adress = os.path.join(adress, "CHGCAR")
self._chgcar.read(adress)
def write_chgcar(self, adress):
self._chgcar.write(adress)
def read_com(self, adress):
self.com.read(adress)
def read_PDOS(self, DOSCAR):
self._doscar.read(DOSCAR)
def translation(self, vector, belong=None):
"translation"
self.info.atoms.translation(vector, belong)
def transform(self, matrix, belong=None):
"rotation"
self.info.atoms.transform(matrix, belong)
def rotation(self, axis, center, theta=None, belong=None):
"""Using Rodrigues\'s formula
axis is rotation axis.
center is rotation center.
theta is rotation angle.
If you specify belong, it rotate atoms which belong to
your specify."""
self.info.atoms.rotation(axis, center, theta, belong)
def set_magmom_pos_to_in(self):
self.info.set_magmom_pos_to_in()
def set_magmom_in_to_pos(self):
self.info.set_magmom_in_to_pos()
def set_LDAU_tag_to_elem(self):
self.info.set_LDAU_tag_to_elem()
def set_LDAU_elem_to_tag(self):
self.info.set_LDAU_elem_to_tag()
def set_num(self):
for num, atom in enumerate(self.atoms):
atom.comment = atom.name + str(num + 1)
def get_belonginfo(self, other):
"get belonginfo from other"
if len(self.atoms) != len(other.atoms):
raise RuntimeError("number of atoms not consistant")
for atom, otom in zip(self.atoms, other.atoms):
atom.belong = otom.belong
def __add__(self, other):
info = self.info + other.info
ret = Vaspm(info)
return ret
def split(self):
infos = self.info.split()
# print(infos)
ret = dict()
for bel, info in infos.items():
ret[bel] = Vaspm(info)
return ret
def cartesianyzation(self):
self.info.cartesianyzation()
def reverse_mag(self):
self.info.reverse_mag()
def set_belong(self, name=None):
if name is None:
self.info.atoms.set_belong(self.info.incar["SYSTEM"])
else:
self.info.atoms.set_belong(name)