def test_filter_apply(self):
input = QEInput(config=fixtures.textMain)
# Filter that adds parameters to input
fp = Filter("fPlus")
fp.setParam("control", "prefix", "'ni'")
fp.setParam("control", "pseudo_dir", "''")
fp.setParam("control", "outdir", "''")
fp.setCard({
"name": "occupations",
"lines": ("New line", )
}) # Add new card
fp.setNamelist({
"name": "cell",
"params": {
"hello": "world"
}
}) # Add new namelist
fp.setNamelist({"name": "phonon"})
fp.apply(input, "plus")
self.assertEqual(input.toString(), fixtures.assertPlus)
# Filter that removes parameters from input
fm = Filter("fMinus")
fm.setCard({"name": "atomic_species"})
fm.setNamelist({"name": "phonon"}) # Remove namelist
fm.setParam("cell",
"hello") # Remove parameter that makes namelist empty
fm.setParam("control", "prefix") # Remove parameter
fm.apply(input, "minus")
self.assertEqual(input.toString(), fixtures.assertMinus)
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_qeinput_card(self):
input = QEInput()
c = Card("atomic_species")
c.setArg("temp")
c.addLine("Ni 26.98 Ni.pbe-nd-rrkjus.UPF")
input.addCard(c)
c2 = input.card("atomic_positions")
self.assertEqual(input.toString(), fixtures.assertNewCard)
input.removeCard("atomic_species")
self.assertEqual(input.toString(), fixtures.assertNewCard2)
def test_qeinput_card(self):
input = QEInput()
c = Card("atomic_species")
c.setArg("temp")
c.addLine("Ni 26.98 Ni.pbe-nd-rrkjus.UPF")
input.addCard(c)
c2 = input.card("atomic_positions")
self.assertEqual(input.toString(), fixtures.assertNewCard)
input.removeCard("atomic_species")
self.assertEqual(input.toString(), fixtures.assertNewCard2)
def test_qeinput_filter(self):
input = QEInput(config=fixtures.textMain)
f = Filter("fPlus")
f.setParam("control", "calculation", "'md'")
f.setCard({"name": "occupations", "lines": ("New line",)})
input.applyFilter(f, "plus")
self.assertEqual(input.toString(), fixtures.assertInputFilterPlus)
f = Filter("fMinus")
f.setNamelist({"name":"control"})
f.setCard({"name": "k_points"})
input.applyFilter(f, "minus")
self.assertEqual(input.toString(), fixtures.assertInputFilterMinus)
def test_qeinput_filter(self):
input = QEInput(config=fixtures.textMain)
f = Filter("fPlus")
f.setParam("control", "calculation", "'md'")
f.setCard({"name": "occupations", "lines": ("New line", )})
input.applyFilter(f, "plus")
self.assertEqual(input.toString(), fixtures.assertInputFilterPlus)
f = Filter("fMinus")
f.setNamelist({"name": "control"})
f.setCard({"name": "k_points"})
input.applyFilter(f, "minus")
self.assertEqual(input.toString(), fixtures.assertInputFilterMinus)
def toString(self, string=None):
if string != None:
qeConf = QEInput(config=string)
qeConf.parse()
else:
if self.qeConf != None:
qeConf = self.qeConf
else:
qeConf = QEInput(config='')
self.updatePWInput(qeConf)
return qeConf.toString()
def toString(self, string = None):
if string != None:
qeConf = QEInput(config = string)
qeConf.parse()
else:
if self.qeConf != None:
qeConf = self.qeConf
else:
qeConf = QEInput(config = '')
self.updatePWInput(qeConf)
return qeConf.toString()
def test_filter_apply(self):
input = QEInput(config=fixtures.textMain)
# Filter that adds parameters to input
fp = Filter("fPlus")
fp.setParam("control", "prefix", "'ni'")
fp.setParam("control", "pseudo_dir", "''")
fp.setParam("control", "outdir", "''")
fp.setCard({"name": "occupations", "lines": ("New line",)}) # Add new card
fp.setNamelist({"name": "cell", "params": {"hello": "world"}}) # Add new namelist
fp.setNamelist({"name": "phonon"})
fp.apply(input, "plus")
self.assertEqual(input.toString(), fixtures.assertPlus)
# Filter that removes parameters from input
fm = Filter("fMinus")
fm.setCard({"name": "atomic_species"})
fm.setNamelist({"name": "phonon"}) # Remove namelist
fm.setParam("cell", "hello") # Remove parameter that makes namelist empty
fm.setParam("control", "prefix") # Remove parameter
fm.apply(input, "minus")
self.assertEqual(input.toString(), fixtures.assertMinus)
def test_qeinput_parse(self):
input = QEInput(config=fixtures.textMain, parse=False)
self.assertEqual(input.toString(), "")
input = QEInput(config=fixtures.textMain, parse=True)
self.assertEqual(input.namelistExists("control"), True)
def test_qeinput_attach(self):
"This unit test is useful for matdyn simulation type"
input = QEInput()
input.addAttach("176\n\
0.000000 0.000000 0.456392 0.000000")
self.assertEqual(input.toString(), fixtures.assertAttach)
def test_qeinput_parse(self):
input = QEInput(config=fixtures.textMain, parse=False)
self.assertEqual(input.toString(), "")
input = QEInput(config=fixtures.textMain, parse=True)
self.assertEqual(input.namelistExists("control"), True)
def test_qeinput_attach(self):
"This unit test is useful for matdyn simulation type"
input = QEInput()
input.addAttach("176\n\
0.000000 0.000000 0.456392 0.000000")
self.assertEqual(input.toString(), fixtures.assertAttach)