def setNamelist(self, namelist):
"""
Sets namelist as dictionaty:
namelist: (dict) -- Dictionary of namelist
Format:
{"name": <namelist name>,
"params": {param1: value1,
param2: value2,
...}}
Example:
{"name": "control",
"params": {calculation: 'scf',
restart_mode: 'from_scratch',
tprnfor: .true.}}
"""
if not namelist: # Ignore empty card
return
self._checkDictFormat(namelist, NAMELIST_KEYS, NAMELIST_REQ)
nl = Namelist(namelist["name"])
if namelist.has_key("params"):
for p in namelist["params"].keys():
value = namelist["params"][p]
nl.set(p, value)
self._fnamelists.append(nl)
def setNamelist(self, namelist):
"""
Sets namelist as dictionaty:
namelist: (dict) -- Dictionary of namelist
Format:
{"name": <namelist name>,
"params": {param1: value1,
param2: value2,
...}}
Example:
{"name": "control",
"params": {calculation: 'scf',
restart_mode: 'from_scratch',
tprnfor: .true.}}
"""
if not namelist: # Ignore empty card
return
self._checkDictFormat(namelist, NAMELIST_KEYS, NAMELIST_REQ)
nl = Namelist(namelist["name"])
if namelist.has_key("params"):
for p in namelist["params"].keys():
value = namelist["params"][p]
nl.set(p, value)
self._fnamelists.append(nl)
def test_namelist_remove_exists(self):
nl = Namelist("control")
nl.set("title", "hello")
self.assertTrue(nl.exists("title"))
self.assertTrue(nl.exists("Title"))
nl.remove("title")
self.assertFalse(nl.exists("title"))
def test_namelist_remove_exists(self):
nl = Namelist("control")
nl.set("title", "hello")
self.assertTrue(nl.exists("title"))
self.assertTrue(nl.exists("Title"))
nl.remove("title")
self.assertFalse(nl.exists("title"))
def test_qeinput_namelist(self):
input = QEInput()
nl = Namelist("control")
nl.set("title", "'Ni'")
input.addNamelist(nl)
nl2 = input.namelist("phonon")
self.assertEqual(input.toString(), fixtures.assertNewNamelist)
input.removeNamelist("control")
self.assertEqual(input.toString(), fixtures.assertNewNamelist2)
def test_qeinput_namelist(self):
input = QEInput()
nl = Namelist("control")
nl.set("title", "'Ni'")
input.addNamelist(nl)
nl2 = input.namelist("phonon")
self.assertEqual(input.toString(), fixtures.assertNewNamelist)
input.removeNamelist("control")
self.assertEqual(input.toString(), fixtures.assertNewNamelist2)
def test_namelist_set_get(self):
nl = Namelist("control")
self.assertEqual(nl.get("title"), None)
nl.set("title", "hello")
self.assertEqual(nl.get("title"), "hello")
self.assertEqual(nl.get("title", quotes=True), "hello") # should not add quotes
nl.set("Title", "'hello'")
self.assertEqual(nl.get("titlE", quotes=False), "hello")
self.assertEqual(nl.get("title"), "'hello'")
def test_namelist_set_get(self):
nl = Namelist("control")
self.assertEqual(nl.get("title"), None)
nl.set("title", "hello")
self.assertEqual(nl.get("title"), "hello")
self.assertEqual(nl.get("title", quotes=True),
"hello") # should not add quotes
nl.set("Title", "'hello'")
self.assertEqual(nl.get("titlE", quotes=False), "hello")
self.assertEqual(nl.get("title"), "'hello'")
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()
def setParam(self, namelist, param, value=""):
"""
Set parameter of the namelist. If the parameter or namelist do not exist,
it creates them.
namelist: (str) -- Name of the namelist
param: (str) -- Name of the parameter
value: (str) -- Valur of the parameter
"""
for nl in self._fnamelists:
if nl.name() == namelist:
nl.set(param, value)
return
# namelist doesn't exists
nl = Namelist(namelist)
nl.set(param, value)
self._fnamelists.append(nl)
def setParam(self, namelist, param, value=""):
"""
Set parameter of the namelist. If the parameter or namelist do not exist,
it creates them.
namelist: (str) -- Name of the namelist
param: (str) -- Name of the parameter
value: (str) -- Valur of the parameter
"""
for nl in self._fnamelists:
if nl.name() == namelist:
nl.set(param, value)
return
# namelist doesn't exists
nl = Namelist(namelist)
nl.set(param, value)
self._fnamelists.append(nl)
def test_namelist_tostring(self):
nl = Namelist("control")
nl.set("title", "hello")
self.assertEqual(nl.toString(), fixtures.assertNL)
self.assertEqual(nl.toString(indent=3), fixtures.assertNL_space_3)
def test_namelist_tostring(self):
nl = Namelist("control")
nl.set("title", "hello")
self.assertEqual(nl.toString(), fixtures.assertNL)
self.assertEqual(nl.toString(indent=3), fixtures.assertNL_space_3)
