def __init__(self,
link,
label,
activator=None,
deactivator=None,
condition=None,
depends_on=[]):
MultiLineParser.__init__(self, label, activator, deactivator,
condition, depends_on)
self.link = str(link)
def __init__(self, label="npa_charges", condition=None):
activator = re.compile(r"Natural Population Analysis:")
deactivator = re.compile(r"^$")
MultiLineParser.__init__(self, label, activator, deactivator, condition)
self.re = re.compile(r"^\s+\d+\s+\S+\s+(?P<npa_charge>\S+)")
def __init__(self, label="gradients", condition=None):
activator = re.compile(r"Total Gradient")
deactivator = re.compile(r"^$")
MultiLineParser.__init__(self, label, activator, deactivator, condition)
self.re = re.compile(r"\d+\s+\S+\s+(?P<gradient_x>\S+)\s+(?P<gradient_y>\S+)\s+(?P<gradient_z>\S+)")
def __init__(self, label="output_molecules", condition=None):
activator = re.compile(r"n\s+atoms\s+geometry")
deactivator = re.compile(r"}$")
MultiLineParser.__init__(self, label, activator, deactivator, condition)
self.re = re.compile(r"(?P<symbol>\S+)\s*\[\s*(?P<x>\S+)\s*(?P<y>\S+)\s*(?P<z>\S+)\s*\]")
def __init__(self, link, label, activator=None, deactivator=None, condition=None, depends_on=[]):
MultiLineParser.__init__(self, label, activator, deactivator, condition, depends_on)
self.link = str(link)
def __init__(self, label='npa_charges', condition=None):
activator = re.compile(r"Natural Population Analysis:")
deactivator = re.compile(r"^$")
MultiLineParser.__init__(self, label, activator, deactivator, condition)
self.re = re.compile(r"^\s+\d+\s+\S+\s+(?P<npa_charge>\S+)")
def __init__(self, label='gradients', condition=None):
activator = re.compile(r"Total Gradient")
deactivator = re.compile(r"^$")
MultiLineParser.__init__(self, label, activator, deactivator, condition)
self.re = re.compile(r"\d+\s+\S+\s+(?P<gradient_x>\S+)\s+(?P<gradient_y>\S+)\s+(?P<gradient_z>\S+)")
def __init__(self, label='output_molecules', condition=None):
activator = re.compile(r"n\s+atoms\s+geometry")
deactivator = re.compile(r"}$")
MultiLineParser.__init__(self, label, activator, deactivator, condition)
self.re = re.compile(r"(?P<symbol>\S+)\s*\[\s*(?P<x>\S+)\s*(?P<y>\S+)\s*(?P<z>\S+)\s*\]")
