class PWInput(QEInput):
def __init__(self, filename=None, config=None):
QEInput.__init__(self, filename, config, type='pw')
self.structure = QEStructure(self)
self.kpoints = PWKpoints(self)
def parse(self):
""" Parses the configuration file and stores the values in qe dictionary
Initializes structure as well"""
(self.header, self.namelists, self.cards,
self.attach) = self.parser.parse()
self.structure.parseInput()
self.kpoints.parse()
def toString(self):
s = ''
namelistOrder = {
0: 'control',
1: 'system',
2: 'electrons',
3: 'ions',
4: 'cell',
5: 'phonon',
6: 'ee'
}
cardOrder = {
0: 'atomic_species',
1: 'atomic_positions',
2: 'k_points',
3: 'cell_parameters',
4: 'occupations',
5: 'climbing_images',
6: 'constraints',
7: 'collective_vars'
}
for i in range(len(namelistOrder)):
if namelistOrder[i] in self.namelists:
s += self.namelists[namelistOrder[i]].toString()
s += '\n'
for i in range(len(cardOrder)):
if cardOrder[i] in self.cards:
s += self.cards[cardOrder[i]].toString()
s += '\n'
return s
def outDir(self):
self.parse()
return self.namelist('control').param('outdir', quotes=False)
class PWInput(QEInput):
def __init__(self, filename=None, config=None):
QEInput.__init__(self,filename, config, type='pw')
self.structure = QEStructure(self)
self.kpoints = PWKpoints(self)
def parse(self):
""" Parses the configuration file and stores the values in qe dictionary
Initializes structure as well"""
(self.namelists, self.cards, self.attach) = self.parser.parse()
self.structure.parseInput()
self.kpoints.parse()
def toString(self):
s = ''
namelistOrder = {
0 : 'control',
1 : 'system',
2 : 'electrons',
3 : 'ions',
4 : 'cell',
5 : 'phonon',
6 : 'ee'
}
cardOrder = {
0 : 'atomic_species',
1 : 'atomic_positions',
2 : 'k_points',
3 : 'cell_parameters',
4: 'occupations',
5 : 'climbing_images',
6 : 'constraints',
7 : 'collective_vars'
}
for i in range(len(namelistOrder)):
if namelistOrder[i] in self.namelists:
s += self.namelists[namelistOrder[i]].toString()
s += '\n'
for i in range(len(cardOrder)):
if cardOrder[i] in self.cards:
s += self.cards[cardOrder[i]].toString()
s += '\n'
return s
def outDir(self):
self.parse()
return self.namelist('control').param('outdir')[1:-1]
def __init__(self, filename=None, config=None):
QEInput.__init__(self, filename, config, type='pw')
self.structure = QEStructure(self)
self.kpoints = PWKpoints(self)
def __init__(self, filename=None, config=None):
QEInput.__init__(self,filename, config, type='pw')
self.structure = QEStructure(self)
self.kpoints = PWKpoints(self)