def test():
from pickle import loads, dumps
from pylada.vasp import Vasp
import pylada
pylada.is_vasp_4 = True
a = Vasp()
# default.
assert a.algo == 'Fast'
# wrong argument.
try:
a.algo = 0
except:
pass
else:
raise RuntimeError()
try:
a.algo = "WTF"
except:
pass
else:
raise RuntimeError()
# possible inputs and some.
d = {
'Very_Fast': ['very fast', 'VERY-fAst', 'very_FAST', 'v'],
'VeryFast': ['very fast', 'VERY-fAst', 'very_FAST', 'v'],
'Fast': ['fast', 'f'],
'Normal': ['normal', 'n'],
'Damped': ['damped', 'd'],
'Diag': ['diag'],
'All': ['all', 'a'],
'Nothing': ['nothing'],
'chi': ['chi'],
'GW': ['gw'],
'GW0': ['gw0'],
'scGW': ['scgw'],
'scGW0': ['scgw0'],
'Conjugate': ['conjugate', 'c'],
'Subrot': ['subrot', 's'],
'Eigenval': ['eigenval', 'e']
}
vasp5 = 'Subrot', 'chi', 'GW', 'GW0', 'scGW', 'scGW0', 'Conjugate', 'Eigenval', 'Exact', 'Nothing'
dictionary = {'Algo': a._input['algo'].__class__}
for isvasp4 in [True, False]:
pylada.is_vasp_4 = isvasp4
for key, items in d.iteritems():
for value in items:
if key in vasp5 and isvasp4:
try:
a.algo = value
except:
pass
else:
raise RuntimeError((value, key))
continue
a.algo = value
o = a._input['algo']
if key == 'VeryFast' and isvasp4:
assert a.algo == 'Very_Fast'
assert o.output_map()['algo'] == 'Very_Fast'
assert loads(dumps(o)).output_map()["algo"] == 'Very_Fast'
assert eval(repr(o),
dictionary).output_map()["algo"] == 'Very_Fast'
elif key == 'Very_Fast' and not isvasp4:
assert a.algo == 'VeryFast'
assert o.output_map()['algo'] == 'VeryFast'
assert loads(dumps(o)).output_map()["algo"] == 'VeryFast'
assert eval(repr(o),
dictionary).output_map()["algo"] == 'VeryFast'
else:
assert a.algo == key
assert o.output_map()['algo'] == key
assert loads(dumps(o)).output_map()["algo"] == key
assert eval(repr(o),
dictionary).output_map()["algo"] == key
a.algo = None
assert a.algo is None
assert o.output_map() is None
assert loads(dumps(o)).output_map() is None
assert eval(repr(o), dictionary).output_map() is None
def test_algo_keyword():
from pickle import loads, dumps
from pylada.vasp import Vasp
import pylada
pylada.is_vasp_4 = True
a = Vasp()
# default.
assert a.algo == 'Fast'
# wrong argument.
try:
a.algo = 0
except:
pass
else:
raise RuntimeError()
try:
a.algo = "WTF"
except:
pass
else:
raise RuntimeError()
# possible inputs and some.
d = {
'Very_Fast': ['very fast', 'VERY-fAst', 'very_FAST', 'v'],
'VeryFast': ['very fast', 'VERY-fAst', 'very_FAST', 'v'],
'Fast': ['fast', 'f'],
'Normal': ['normal', 'n'],
'Damped': ['damped', 'd'],
'Diag': ['diag'],
'All': ['all', 'a'],
'None': ['none'],
'Nothing': ['nothing'],
'chi': ['chi'],
'GW': ['gw'],
'GW0': ['gw0'],
'scGW': ['scgw'],
'scGW0': ['scgw0'],
'Conjugate': ['conjugate', 'c'],
'Subrot': ['subrot', 's'],
'Eigenval': ['eigenval', 'e']
}
vasp5 = 'Subrot', 'chi', 'GW', 'GW0', 'scGW', 'scGW0', 'Conjugate', 'Eigenval', 'Exact', 'Nothing'
dictionary = {'Algo': a._input['algo'].__class__}
for isvasp4 in [True, False]:
pylada.is_vasp_4 = isvasp4
for key, items in d.items():
for value in items:
if key in vasp5 and isvasp4:
try:
a.algo = value
except:
pass
else:
raise RuntimeError((value, key))
continue
a.algo = value
o = a._input['algo']
if key == 'VeryFast' and isvasp4:
assert a.algo == 'Very_Fast'
assert o.output_map()['algo'] == 'Very_Fast'
assert loads(dumps(o)).output_map()["algo"] == 'Very_Fast'
assert eval(repr(o), dictionary).output_map()["algo"] == 'Very_Fast'
elif key == 'Very_Fast' and not isvasp4:
assert a.algo == 'VeryFast'
assert o.output_map()['algo'] == 'VeryFast'
assert loads(dumps(o)).output_map()["algo"] == 'VeryFast'
assert eval(repr(o), dictionary).output_map()["algo"] == 'VeryFast'
else:
assert a.algo == key
assert o.output_map()['algo'] == key
assert loads(dumps(o)).output_map()["algo"] == key
assert eval(repr(o), dictionary).output_map()["algo"] == key
a.algo = None
assert a.algo is None
assert o.output_map() is None
assert loads(dumps(o)).output_map() is None
assert eval(repr(o), dictionary).output_map() is None
vasp.ediff = 1.0e-6
vasp.ediffg = -0.01
vasp.convergence= 1.0e-6
vasp.nsw = 1
vasp.lwave = True
vasp.lorbit = 10
vasp.lplane = True
vasp.addgrid = True
vasp.npar = 8
vasp.isym = 0
vasp.lcharg = True
vasp.lwave = True
vasp.lmaxmix = 4
vasp.loptics = False
vasp.lpead = False
vasp.algo = "Normal"
vasp.relaxation = "ionic"
relax = Relax(copy=vasp)
relax.nsw=75
relax.minrelsteps= 4
relax.maxiter = 10
relax.keep_steps = True
relax.first_trial = { "kpoints": "\n0\nAuto\n10", "encut": 0.9 }
############### setting up the structures
# input bulk primitive cell
In2O3prim = read.poscar('POSCAR_In2O3')