def __init__(self, filename="OUTCAR", poscar="POSCAR"):
"""
Create a OUTCAR file class.
Parameters:
-----------
filename: File name of OUTCAR, default name is "OUTCAR"(OUTCAR in current path).
poscar: File name of POSCAR, default value is "POSCAR"(POSCAR in current path).
Example:
>>> a = OutCar(filename='OUTCAR', poscar="POSCAR")
Class attributes descriptions
=================================================================
Attribute Description
=============== ============================================
filename string, name of OUTCAR file
max_forces list of float, 每个离子步迭代的最大原子受力
last_max_force float, 最后一步的最大原子受力
last_max_atom int, 最后一步受力最大原子序号
zpe float, 零点能
freq_types list of str, 频率类型列表
=============== ============================================
"""
VasPy.__init__(self, filename)
# Get PosCar object.
self.poscar = PosCar(poscar)
# Check parameter validity.
self.__check()
def __init__(self, filename='OSZICAR'):
"""
Create a OSZICAR file class.
Example:
>>> a = OsziCar(filename='OSZICAR')
Class attributes descriptions
=======================================================================
Attribute Description
============ =======================================================
filename string, name of the file the direct coordiante data
stored in
vars list of strings, 每次迭代得到的数据
esort() method, 对数据进行排序
plot() method, 对数据绘图
============ =======================================================
"""
VasPy.__init__(self, filename)
#set regex patterns
float_regex = r'[\+|-]?\d*\.\d*(?:[e|E][\+|-]?\d+)?'
eq_regex = r'\s*([\w|\d|\s]+)\=\s*(' + float_regex + r')\s*'
split_regex = r'^\s*(\d+)\s*((' + eq_regex + r')+)$' # 将step和其余部分分开
self.eq_regex = re.compile(eq_regex)
self.split_regex = re.compile(split_regex)
self.load()
def __init__(self, filename="OUTCAR", poscar="POSCAR"):
"""
Create a OUTCAR file class.
Parameters:
-----------
filename: File name of OUTCAR, default name is "OUTCAR"(OUTCAR in current path).
poscar: File name of POSCAR, default value is "POSCAR"(POSCAR in current path).
Example:
>>> a = OutCar(filename='OUTCAR', poscar="POSCAR")
Class attributes descriptions
=================================================================
Attribute Description
=============== ============================================
filename string, name of OUTCAR file
max_forces list of float, 每个离子步迭代的最大原子受力
last_max_force float, 最后一步的最大原子受力
last_max_atom int, 最后一步受力最大原子序号
zpe float, 零点能
freq_types list of str, 频率类型列表
=============== ============================================
"""
VasPy.__init__(self, filename)
# Get PosCar object.
self.poscar = PosCar(poscar)
# Check parameter validity.
self.__check()
def __init__(self, filename="OSZICAR"):
"""
Create a OSZICAR file class.
Example:
>>> a = OsziCar(filename='OSZICAR')
Class attributes descriptions
=======================================================
Attribute Description
============ =======================================
filename string, name of the SPLITED DOS file
vars list of strings, 每次迭代得到的数据
esort() method, 对数据进行排序
plot() method, 对数据绘图
============ =======================================
"""
VasPy.__init__(self, filename)
# set regex patterns
float_regex = r"[\+|-]?\d*\.\d*(?:[e|E][\+|-]?\d+)?"
eq_regex = r"\s*([\w|\d|\s]+)\=\s*(" + float_regex + r")\s*"
split_regex = r"^\s*(\d+)\s*((" + eq_regex + r")+)$" # 将step和其余部分分开
self.eq_regex = re.compile(eq_regex)
self.split_regex = re.compile(split_regex)
self.load()
def __init__(self, filename="OUT.ANI"):
VasPy.__init__(self, filename)
# Get the total atom number for data reading.
with open(self.filename, "r") as f:
natom = f.readline()
self.natom = int(natom)
def __init__(self, filename="OUT.ANI"):
VasPy.__init__(self, filename)
# Get the total atom number for data reading.
with open(self.filename, "r") as f:
natom = f.readline()
self.natom = int(natom)
def __init__(self, filename='INCAR'):
"""
Create a INCAR file class.
Example:
>>> a = InCar()
Class attributes descriptions
=======================================================
Attribute Description
============ =======================================
filename string, name of INCAR file
============ =======================================
"""
VasPy.__init__(self, filename)
self.load()
def __getattribute__(self, attr):
'''
确保dict能够及时根据data, tf值的变化更新.
'''
if attr == 'atomco_dict':
return self.get_atomco_dict(self.data)
elif attr == 'tf_dict':
return self.get_tf_dict(self.tf)
else:
return VasPy.__getattribute__(self, attr)
def __getattribute__(self, attr):
'''
确保dict能够及时根据data, tf值的变化更新.
'''
if attr == 'atomco_dict':
return self.get_atomco_dict(self.data)
elif attr == 'tf_dict':
return self.get_tf_dict(self.tf)
else:
return VasPy.__getattribute__(self, attr)
def __init__(self, filename='OUTCAR'):
"""
Create a OUTCAR file class.
Example:
>>> a = OsziCar(filename='OUTCAR')
Class attributes descriptions
=======================================================================
Attribute Description
=============== ==================================================
filename string, name of OUTCAR file
total_forces 1d array, 每个离子步迭代原子受到的总力
atom_forces 2d array, 最近一次离子步迭代每个原子的受力数据
max_force_atom int, 最近一次离子步迭代受力最大原子序数
=============== ==================================================
"""
VasPy.__init__(self, filename)
self.load()
def __init__(self, filename='OUTCAR'):
"""
Create a OUTCAR file class.
Example:
>>> a = OsziCar(filename='OUTCAR')
Class attributes descriptions
=======================================================================
Attribute Description
=============== ==================================================
filename string, name of OUTCAR file
total_forces 1d array, 每个离子步迭代原子受到的总力
atom_forces 2d array, 最近一次离子步迭代每个原子的受力数据
max_force_atom int, 最近一次离子步迭代受力最大原子序数
=============== ==================================================
"""
VasPy.__init__(self, filename)
self.load()
def __getattribute__(self, attr):
"""
Make sure we can return the newest data and tf.
确保dict能够及时根据data, tf值的变化更新.
"""
if attr == 'atomco_dict':
return self.get_atomco_dict(self.data)
elif attr == 'tf_dict':
return self.get_tf_dict(self.tf)
else:
return VasPy.__getattribute__(self, attr)
def __getattribute__(self, attr):
"""
Make sure we can return the newest data and tf.
确保dict能够及时根据data, tf值的变化更新.
"""
if attr == "atomco_dict":
return self.get_atomco_dict(self.data)
elif attr == "tf_dict":
return self.get_tf_dict(self.tf)
else:
return VasPy.__getattribute__(self, attr)
def __init__(self, filename):
VasPy.__init__(self, filename)
def __init__(self, filename):
VasPy.__init__(self, filename)
