def _convertNamelists(self, namelists):
for name in namelists.keys():
nl = Namelist(name)
for p in namelists[name]:
nl.add(p[0], p[1])
self.namelists[name] = nl
def _convertNamelists(self, namelists):
"""Converts dictionary to Namelist"""
for name in namelists.keys():
nl = Namelist(name)
for p in namelists[name]:
nl.add(p[0], p[1])
self.namelists[name] = nl
def testCreateConfig():
print "Testing creation of config file"
qe = QEInput()
nl = Namelist('control')
nl.add('title', "'Ni'")
nl.add('restart_mode', "'from_scratch'")
print "Adding parameters to namelist:\n%s" % nl.toString()
nl.set('title', "'Fe'")
qe.addNamelist(nl)
print "Adding namelist to QEInput:\n%s" % qe.toString()
c = Card('atomic_species')
c.addLine('Ni 26.98 Ni.pbe-nd-rrkjus.UPF')
print "Adding line to card:\n%s" % c.toString()
qe.addCard(c)
print "Adding card to QEInput:\n%s" % qe.toString()
def testCreateConfig():
print "Testing creation of config file"
qe = QEInput()
nl = Namelist('control')
nl.add('title', "'Ni'")
nl.add('restart_mode', "'from_scratch'")
print "Adding parameters to namelist:\n%s" % nl.toString()
nl.set('title', "'Fe'")
qe.addNamelist(nl)
print "Adding namelist to QEInput:\n%s" % qe.toString()
c = Card('atomic_species')
c.addLine('Ni 26.98 Ni.pbe-nd-rrkjus.UPF')
print "Adding line to card:\n%s" % c.toString()
qe.addCard(c)
print "Adding card to QEInput:\n%s" % qe.toString()
