def test_odd_file(self):
scramble = ''
for s in self.ci.get_string():
if np.random.rand(1) > .5:
if s == "\t":
scramble += " "
elif s == " ":
scramble += " "
elif s == '&':
scramble += s
elif s == '\n':
scramble += s
elif s.isalpha():
scramble += s.lower()
else:
scramble += s
else:
scramble += s
# Can you initialize from jumbled input
# should be case insensitive and ignore
# excessive white space or tabs
ci = Cp2kInput.from_string(scramble)
self.assertEqual(ci['FORCE_EVAL']['DFT']['UKS'], Keyword('UKS', True))
self.assertEqual([
k.name.upper()
for k in ci['FORCE_EVAL']['DFT']['BASIS_SET_FILE_NAME']
], ['BASIS_SET_FILE_NAME', 'BASIS_SET_FILE_NAME'])
def test_odd_file(self):
scramble = ""
for s in self.ci.get_string():
if np.random.rand(1) > 0.5:
if s == "\t":
scramble += " "
elif s == " ":
scramble += " "
elif s == "&":
scramble += s
elif s == "\n":
scramble += s
elif s.isalpha():
scramble += s.lower()
else:
scramble += s
else:
scramble += s
# Can you initialize from jumbled input
# should be case insensitive and ignore
# excessive white space or tabs
ci = Cp2kInput.from_string(scramble)
self.assertEqual(ci["FORCE_EVAL"]["DFT"]["UKS"], Keyword("UKS", True))
self.assertEqual(
[
k.name.upper()
for k in ci["FORCE_EVAL"]["DFT"]["BASIS_SET_FILE_NAME"]
],
["BASIS_SET_FILE_NAME", "BASIS_SET_FILE_NAME"],
)
def test_basic_sections(self):
s = """
&GLOBAL
RUN_TYPE ENERGY
PROJECT_NAME CP2K ! default name
&END
"""
ci = Cp2kInput.from_string(s)
self.assertEqual(ci["GLOBAL"]["RUN_TYPE"], Keyword("RUN_TYPE", "energy"))
self.assertEqual(ci["GLOBAL"]["PROJECT_NAME"].description, "default name")
self.assertMSONable(ci)
def test_basic_sections(self):
s = """
&GLOBAL
RUN_TYPE ENERGY
PROJECT_NAME CP2K ! default name
&END
"""
ci = Cp2kInput.from_string(s)
self.assertEqual(ci['GLOBAL']['RUN_TYPE'],
Keyword('RUN_TYPE', 'energy'))
self.assertEqual(ci['GLOBAL']['PROJECT_NAME'].description,
'default name')
self.assertMSONable(ci)
def test_mongo(self):
s = """
&GLOBAL
RUN_TYPE ENERGY
PROJECT_NAME CP2K ! default name
&END
"""
s = Cp2kInput.from_string(s)
s.inc({"GLOBAL": {"TEST": 1}})
self.assertEqual(s["global"]["test"], Keyword("TEST", 1))
s.unset({"GLOBAL": "RUN_TYPE"})
self.assertFalse("RUN_TYPE" in s["global"].keywords)
s.set({"GLOBAL": {"SUBSEC": {"TEST2": 2}, "SUBSEC2": {"Test2": 1}}})
self.assertTrue(s.check("global/SUBSEC"))
self.assertTrue(s.check("global/subsec2"))
def test_mongo(self):
s = """
&GLOBAL
RUN_TYPE ENERGY
PROJECT_NAME CP2K ! default name
&END
"""
s = Cp2kInput.from_string(s)
s.inc({'GLOBAL': {'TEST': 1}})
self.assertEqual(s['global']['test'], Keyword('TEST', 1))
s.unset({'GLOBAL': 'RUN_TYPE'})
self.assertFalse('RUN_TYPE' in s['global'].keywords)
s.set({'GLOBAL': {'SUBSEC': {'TEST2': 2}, 'SUBSEC2': {'Test2': 1}}})
self.assertTrue(s.check('global/SUBSEC'))
self.assertTrue(s.check('global/subsec2'))
def setUp(self):
self.TEST_FILES_DIR = Path.joinpath(self.TEST_FILES_DIR, "cp2k")
self.ci = Cp2kInput.from_file(
Path.joinpath(self.TEST_FILES_DIR, "cp2k.inp"))
def test_aux_basis(self):
Si_aux_bases = ["FIT", "cFIT", "pFIT", "cpFIT"]
for s in Si_aux_bases:
cis = HybridStaticSet(Si_structure, aux_basis={"Si": s})
cis = Cp2kInput.from_string(cis.get_string())
def test_aux_basis(self):
Si_aux_bases = ['FIT', 'cFIT', 'pFIT', 'cpFIT']
for s in Si_aux_bases:
cis = HybridStaticSet(Si_structure, aux_basis={'Si': s})
cis = Cp2kInput.from_string(cis.get_string())