def get_qpts(inp, ngqpt, manager=None, workdir="."):
qpt_vars = dict(
ngkpt=ngqpt,
shiftk=[0., 0., 0.],
nshiftk=1,
prtvol=-2,
)
w = _setup_faketask('qpt', manager=manager, workdir=workdir)
fake_input = inp.deepcopy()
fake_input.set_variables(**qpt_vars)
fake_task = w.register(fake_input)
w.allocate()
w.start()
nc = NetcdfReader(fake_task.opath_from_ext('OUT'))
qpts = nc.read_variable('kpt')[:].reshape((-1, 3))
mem = 0
for line in fake_task.log_file.readlines():
if "P This job should need less than" in line:
mem = float(line.split()[7])
break
w.rmtree()
return qpts, mem
def check_hm(flow, n = 9):
tasks = []
i = 0
for fl in flow[:n]:
for task in fl:
tasks.append(task)
for i,task in enumerate(flow[n]):
dos = task.outdir.has_abiext('DOS')
if dos:
ncdf = NetcdfReader(task.outdir.has_abiext('GSR'))
acell = 2*ncdf.read_variable('primitive_vectors')[0][1]
cycle = GroundStateScfCycle.from_file(tasks[i].output_file.path)
moment = cycle.last_iteration['magn']
etotal = cycle.last_etotal
gapup,gapdn = is_hm(dos)
name = tasks[i]._name.split('_')
alloy = name[0]
phase = name[1]
print '%s\t%s\t%f\t%f\t%f\t%f\t%f' % (alloy,phase,acell,etotal,moment,gapup,gapdn)
def check_hm(flow):
tasks = []
i = 0
for fl in flow[:9]:
for task in fl:
tasks.append(task)
for i,task in enumerate(flow[9]):
dos = task.outdir.has_abiext('DOS')
if dos:
print(tasks[i]._name)
ncdf = NetcdfReader(task.outdir.has_abiext('GSR'))
acell = 2*ncdf.read_variable('primitive_vectors')[0][1]
cycle = GroundStateScfCycle.from_file(tasks[i].output_file.path)
moment = cycle.last_iteration['magn']
etotal = cycle.last_etotal
print(' acell:' + str(acell*0.529177249))
print(' momen:' + str(moment))
print(' etotl:' + str(etotal))
is_hm(dos)
def get_all_kpoints(inp, manager=None, workdir="."):
kpt_vars = dict(
prtvol=-1,
kptopt=3,
)
w = _setup_faketask('kpt', manager=manager, workdir=workdir)
fake_input = inp.deepcopy()
fake_input.set_variables(**kpt_vars)
fake_task = w.register(fake_input)
w.allocate()
w.start(wait=True)
nc = NetcdfReader(fake_task.opath_from_ext('OUT'))
kpts = nc.read_variable('kpt')[:].reshape((-1, 3))
mem = 0
for line in fake_task.log_file.readlines():
if "P This job should need less than" in line:
mem = float(line.split()[7])
break
w.rmtree()
return kpts, mem
