def test_newk():
from pickle import loads, dumps
from numpy import array, all
from pylada.dftcrystal.properties import Properties
from pylada.dftcrystal.properties.keywords import NewK
from pylada.dftcrystal.input import SetPrint
a = Properties()
assert len(a.output_map()) == 0
a.newk.mp = 5
assert len(a.output_map()) != 0
assert all(array(a.output_map()['newk'].split(), dtype='int64') == [5, 5, 0, 0])
a.newk.printing[66] = -5
assert all(array(a.output_map()['newk'].split(), dtype='int64') == [5, 5, 0, 1, 66, -5])
b = a._input['newk']
assert eval(repr(b), {'NewK': NewK}).output_map()['newk'] == a.output_map()['newk']
assert loads(dumps(b)).output_map()['newk'] == a.output_map()['newk']
assert b.__ui_repr__({})['newk'] == repr(b)
assert b.__ui_repr__({}, defaults=NewK())['newk'] == repr(b)
del b.printing
assert len(b.printing) == 0
assert type(b.printing) is SetPrint
assert b.__ui_repr__({})['newk'] == repr(b)
assert b.__ui_repr__({}, defaults=NewK())['newk'] == '5, None'
assert not b.recompute_fermi
a.newk.recompute_fermi = True
assert b.recompute_fermi
assert all(array(a.output_map()['newk'].split(), dtype='int64') == [5, 5, 1, 0])
assert eval(repr(b), {'NewK': NewK}).output_map()['newk'] == a.output_map()['newk']
assert loads(dumps(b)).output_map()['newk'] == a.output_map()['newk']
assert b.__ui_repr__({})['newk'] == repr(b)
assert b.__ui_repr__({}, defaults=NewK())['newk'] == repr(b)
def test_nosymada(): from pylada.dftcrystal.properties import Properties a = Properties() assert a.nosymada is None assert len(a.output_map()) == 0 a.nosymada = True assert a.print_input() == "NOSYMADA\nEND\n"
def test_band():
from pickle import loads, dumps
from collections import namedtuple
from random import randint
from numpy import all, abs, array
from pylada.dftcrystal.properties import Properties
from pylada.dftcrystal.properties.keywords import Band
Shell = namedtuple("Shell", ["charge"])
Functional = namedtuple("Functional", ["basis"])
Extract = namedtuple("Extract", ["functional", "directory", "structure"])
Atom = namedtuple("Atom", ["type"])
class Structure(list):
def __init__(self, *args, **kwargs):
super(Structure, self).__init__(*args, **kwargs)
def eval(self):
return self
shells = {}
shells["Al"] = [Shell(randint(0, 10)) for i in xrange(5)]
shells["Be"] = [Shell(randint(0, 10)) for i in xrange(5)]
functional = Functional(shells)
structure = Structure([Atom(u) for u in ["Al"] * 3 + ["Be"] * 4])
input = Extract(functional, "/dev/null", structure)
kwargs = {"input": input, "filework": False}
nelectrons = sum(u.charge for u in shells["Al"]) * 3 + sum(u.charge for u in shells["Be"]) * 4
a = Properties()
assert len(a.output_map()) == 0
assert len(a.output_map(**kwargs)) == 0
a.band += [[0, 1, 0], [0, 0, 0]], [[0, 0, 0], [1, 0, 0]]
assert all(abs(eval(repr(a.band), {"Band": Band})._lines - a.band._lines) < 1e-8)
assert all(abs(loads(dumps(a.band))._lines - a.band._lines) < 1e-8)
c = a.output_map(**kwargs)["band"].split()
assert all(array(c[:7], dtype="float64") == [2, 10000, 40, 1, nelectrons // 2 + 4, 1, 0])
assert all(abs(array(c[7:], dtype="float64") / 1e4 - a.band._lines.flatten()) < 1e-8)
assert a._input["band"].__ui_repr__({}, name="band")["band"] == repr(a.band)
c = a._input["band"].__ui_repr__({}, name="band", defaults=Band())["band"]
assert all(abs(array(eval(c), dtype="float64") - a.band._lines) < 1e-8)
a.band.maxband = nelectrons // 2 + 1
assert a.band.maxband == nelectrons // 2 + 1
assert all(abs(eval(repr(a.band), {"Band": Band})._lines - a.band._lines) < 1e-8)
assert eval(repr(a.band), {"Band": Band}).maxband == nelectrons // 2 + 1
assert all(abs(loads(dumps(a.band))._lines - a.band._lines) < 1e-8)
assert loads(dumps(a.band)).maxband == nelectrons // 2 + 1
assert a._input["band"].__ui_repr__({}, name="band")["band"] == repr(a.band)
assert a._input["band"].__ui_repr__({}, name="band", defaults=Band())["band"] == repr(a.band)
# check title
assert len(a.output_map(properties=a, **kwargs)["band"].splitlines()[0]) == 0
Extract = namedtuple("Extract", ["functional", "directory", "structure", "title"])
input = Extract(functional, "/dev/null", structure, "hello")
kwargs["input"] = input
assert a.output_map(properties=a, **kwargs)["band"].splitlines()[0] == "hello"
a.band.title = "goodbye"
assert a.output_map(properties=a, **kwargs)["band"].splitlines()[0] == "goodbye"
def test_band():
from pickle import loads, dumps
from collections import namedtuple
from random import randint
from numpy import all, abs, array
from pylada.dftcrystal.properties import Properties
from pylada.dftcrystal.properties.keywords import Band
Shell = namedtuple('Shell', ['charge'])
Functional = namedtuple('Functional', ['basis'])
Extract = namedtuple('Extract', ['functional', 'directory', 'structure'])
Atom = namedtuple('Atom', ['type'])
class Structure(list):
def __init__(self, *args, **kwargs):
super(Structure, self).__init__(*args, **kwargs)
def eval(self): return self
shells = {}
shells['Al'] = [Shell(randint(0, 10)) for i in xrange(5)]
shells['Be'] = [Shell(randint(0, 10)) for i in xrange(5)]
functional = Functional(shells)
structure = Structure([Atom(u) for u in ['Al']*3 + ['Be'] * 4])
input = Extract(functional, '/dev/null', structure)
kwargs = {'input': input, 'filework': False}
nelectrons = sum(u.charge for u in shells['Al']) * 3 \
+ sum(u.charge for u in shells['Be']) * 4
a = Properties()
assert len(a.output_map()) == 0
assert len(a.output_map(**kwargs)) == 0
a.band += [[0, 1, 0], [0, 0, 0]], [[0, 0, 0], [1, 0, 0]]
assert all(abs(eval(repr(a.band), {'Band': Band})._lines - a.band._lines) < 1e-8)
assert all(abs(loads(dumps(a.band))._lines - a.band._lines) < 1e-8)
c = a.output_map(**kwargs)['band'].split()
assert all(array(c[:7], dtype='float64') == [2, 10000, 40, 1, nelectrons//2+4, 1, 0])
assert all(abs(array(c[7:], dtype='float64') / 1e4 - a.band._lines.flatten()) < 1e-8)
assert a._input['band'].__ui_repr__({}, name='band')['band'] == repr(a.band)
c = a._input['band'].__ui_repr__({}, name='band', defaults=Band())['band']
assert all(abs(array(eval(c), dtype='float64') - a.band._lines) < 1e-8)
a.band.maxband = nelectrons // 2 + 1
assert a.band.maxband == nelectrons // 2 + 1
assert all(abs(eval(repr(a.band), {'Band': Band})._lines - a.band._lines) < 1e-8)
assert eval(repr(a.band), {'Band': Band}).maxband == nelectrons // 2 + 1
assert all(abs(loads(dumps(a.band))._lines - a.band._lines) < 1e-8)
assert loads(dumps(a.band)).maxband == nelectrons // 2 + 1
assert a._input['band'].__ui_repr__({}, name='band')['band'] == repr(a.band)
assert a._input['band'].__ui_repr__({}, name='band', defaults=Band())['band'] == repr(a.band)
# check title
assert len(a.output_map(properties=a, **kwargs)['band'].splitlines()[0]) == 0
Extract = namedtuple('Extract', ['functional', 'directory', 'structure', 'title'])
input = Extract(functional, '/dev/null', structure, 'hello')
kwargs['input'] = input
assert a.output_map(properties=a, **kwargs)['band'].splitlines()[0] == 'hello'
a.band.title = 'goodbye'
assert a.output_map(properties=a, **kwargs)['band'].splitlines()[0] == 'goodbye'
def test_rdfmwf():
from collections import namedtuple
from shutil import rmtree
from tempfile import mkdtemp
from os.path import join, exists
from os import remove
from pylada.dftcrystal.properties import Properties
from pylada.error import IOError
Extract = namedtuple('Extract', ['directory'])
try:
indir = mkdtemp()
outdir = mkdtemp()
extract = Extract(indir)
a = Properties(input=extract)
assert a.rdfmwf is None
assert len(a.output_map(filework=False)) == 0
assert len(a.print_input(filework=False)) == 0
try: a.output_map(filework=True, workdir=outdir)
except IOError: pass
else: raise Exception()
a.rdfmwf = True
assert len(a.output_map(filework=False)) == 1
assert a.output_map(filework=False)['rdfmwf'] == True
try: a.output_map(filework=True, workdir=outdir)
except IOError: pass
else: raise Exception()
a.rdfmwf = False
assert len(a.output_map(filework=False)) == 0
try: a.output_map(filework=True, workdir=outdir)
except IOError: pass
else: raise Exception()
# now with .f98 file
with open(join(indir, 'crystal.f98'), 'w') as file: file.write('hello')
a.rdfmwf = None
assert len(a.output_map(filework=False)) == 1
assert a.output_map(filework=False)['rdfmwf'] == True
assert not exists(join(outdir, 'fort.98'))
# should fail
a.rdfmwf = False
try: a.output_map(filework=True, workdir=outdir)
except IOError: pass
else: raise Exception()
# now check writing
a.rdfmwf = None
assert not exists(join(outdir, 'fort.98'))
assert a.output_map(filework=True, workdir=outdir)['rdfmwf'] == True
assert exists(join(outdir, 'fort.98'))
remove(join(outdir, 'fort.98'))
a.rdfmwf = True
assert not exists(join(outdir, 'fort.98'))
assert a.output_map(filework=True, workdir=outdir)['rdfmwf'] == True
assert exists(join(outdir, 'fort.98'))
remove(join(indir, 'crystal.f98'))
remove(join(outdir, 'fort.98'))
with open(join(outdir, 'crystal.f98'), 'w') as file: file.write('hello')
assert exists(join(outdir, 'crystal.f98'))
assert not exists(join(outdir, 'fort.98'))
assert a.output_map(filework=True, workdir=outdir, outdir=outdir)['rdfmwf'] == True
assert exists(join(outdir, 'fort.98'))
remove(join(outdir, 'fort.98'))
# now for .f9
with open(join(indir, 'crystal.f9'), 'w') as file: file.write('hello')
a.rdfmwf = None
assert len(a.output_map(filework=False)) == 0
assert not exists(join(outdir, 'fort.9'))
# should fail
a.rdfmwf = True
try: a.output_map(filework=True, workdir=outdir)
except IOError: pass
else: raise Exception()
# now check writing
a.rdfmwf = None
assert not exists(join(outdir, 'fort.9'))
assert len(a.output_map(filework=True, workdir=outdir)) == 0
assert exists(join(outdir, 'fort.9'))
remove(join(outdir, 'fort.9'))
a.rdfmwf = False
assert not exists(join(outdir, 'fort.9'))
assert len(a.output_map(filework=True, workdir=outdir)) == 0
assert exists(join(outdir, 'fort.9'))
remove(join(indir, 'crystal.f9'))
remove(join(outdir, 'fort.9'))
with open(join(outdir, 'crystal.f9'), 'w') as file: file.write('hello')
assert not exists(join(outdir, 'fort.9'))
assert exists(join(outdir, 'crystal.f9'))
assert len(a.output_map(filework=True, workdir=outdir, outdir=outdir)) == 0
assert exists(join(outdir, 'fort.9'))
remove(join(outdir, 'fort.9'))
finally:
try: rmtree(indir)
except: pass
try: rmtree(outdir)
except: pass
