def failWrite(p):
try:
pwInput.writer(Mol, f, p)
except KeyError:
return True
else:
return False
def assertKpoint():
f = StringIO()
pwInput.writer(Mol, f, Param)
assert f.getvalue() == target
def test_pwi_write_calc():
calcs = ["'scf'",
"'relax'",
"'vc-relax'"]
adnl = ["",
"&ions\n ion_dynamics='bfgs'\n/\n\n",
"&ions\n ion_dynamics='bfgs'\n/\n\n"
"&cell\n cell_dynamics='bfgs'\n/\n\n"]
head = "&control\n calculation="
body = "\n/\n\n"\
"&system\n"\
" nat=2\n"\
" ntyp=1\n"\
" celldm(1)=2.0\n"\
" ibrav=0\n"\
" ecutwfc=30.0\n"\
"/\n"\
"\n"\
"&electrons\n"\
" diagonalization='david'\n"\
" conv_thr=1.0e-8\n"\
"/\n"\
"\n"
tail = "ATOMIC_SPECIES\n"\
"C 12.0107 C.uspp736.pbe.UPF\n"\
"\n"\
"ATOMIC_POSITIONS crystal\n"\
"C 0.00000 0.00000 0.00000 1 0 1\n"\
"C 0.50000 0.50000 0.50000\n"\
"\n"\
"K_POINTS automatic\n"\
"2 0 0 0 0 0 \n"\
"\n"\
"CELL_PARAMETERS\n"\
" 1.00000 2.00000 0.00000\n"\
" 0.00000 5.00000 6.00000\n"\
" 0.00000 8.00000 9.00000\n"
Mol = Molecule()
Mol.setFmt('crystal')
Mol.setCellDim(2)
Mol.setVec(((1, 2, 0), (0, 5, 6), (0, 8, 9)))
Mol.newAtom('C', (0, 0, 0), fix=[False, True])
Mol.newAtom('C', [0.5, 0.5, 0.5], fmt='crystal')
Mol.setKpoints('active', 'mpg')
Mol.setKpoints('mpg', ('2', '0', '0', '0', '0', '0'))
def failWrite(p):
try:
pwInput.writer(Mol, f, p)
except KeyError:
return True
else:
return False
for c in range(3):
for a in range(3):
Param = newParam('pwi')
Param['&control']['calculation'] = calcs[c]
Param['&electrons']['diagonalization'] = "'david'"
Param['&electrons']['conv_thr'] = "1.0e-8"
if a > 0:
Param['&ions'] = {'ion_dynamics': "'bfgs'"}
if a > 1:
Param['&cell'] = {'cell_dynamics': "'bfgs'"}
f = StringIO()
if a < c:
failWrite(Param)
else:
pwInput.writer(Mol, f, Param)
target = head + calcs[c] + body + adnl[a] + tail
assert f.getvalue() == target
# default to scf when nothing present:
Param = newParam('pwi')
Param['&electrons']['diagonalization'] = "'david'"
Param['&electrons']['conv_thr'] = "1.0e-8"
f = StringIO()
pwInput.writer(Mol, f, Param)
target = "&control" + body + tail
assert f.getvalue() == target