def some_opts_extr(self):
try:
names = np.sort(listdir(self.frm.folder_name))
except TypeError:
self.frm.status.set('it seems you should show me the folder, Doc')
return False
for name in names:
if fnmatch(name, '*.in'):
inputname = self.frm.folder_name + '/' + name
No_ion = int(
Namelist(inputname).get('ions').get('par')[0].get('no_ion')[0])
self.frm.n_nod = int(
Namelist(inputname).get('option').get('par')[0].get('nd_para')
[0]) - 1
return No_ion
def _convertNamelists(self, namelists):
for name in namelists.keys():
nl = Namelist(name)
for p in namelists[name]:
nl.add(p[0], p[1])
self.namelists[name] = nl
def setNamelist(self, namelist):
"""
Sets namelist as dictionaty:
namelist: (dict) -- Dictionary of namelist
Format:
{"name": <namelist name>,
"params": {param1: value1,
param2: value2,
...}}
Example:
{"name": "control",
"params": {calculation: 'scf',
restart_mode: 'from_scratch',
tprnfor: .true.}}
"""
if not namelist: # Ignore empty card
return
self._checkDictFormat(namelist, NAMELIST_KEYS, NAMELIST_REQ)
nl = Namelist(namelist["name"])
if namelist.has_key("params"):
for p in namelist["params"].keys():
value = namelist["params"][p]
nl.set(p, value)
self._fnamelists.append(nl)
def _convertNamelists(self, namelists):
"""Converts dictionary to Namelist"""
for name in namelists.keys():
nl = Namelist(name)
for p in namelists[name]:
nl.add(p[0], p[1])
self.namelists[name] = nl
def test_namelist_remove_exists(self):
nl = Namelist("control")
nl.set("title", "hello")
self.assertTrue(nl.exists("title"))
self.assertTrue(nl.exists("Title"))
nl.remove("title")
self.assertFalse(nl.exists("title"))
def test_qeinput_namelist(self):
input = QEInput()
nl = Namelist("control")
nl.set("title", "'Ni'")
input.addNamelist(nl)
nl2 = input.namelist("phonon")
self.assertEqual(input.toString(), fixtures.assertNewNamelist)
input.removeNamelist("control")
self.assertEqual(input.toString(), fixtures.assertNewNamelist2)
def test_namelist_set_get(self):
nl = Namelist("control")
self.assertEqual(nl.get("title"), None)
nl.set("title", "hello")
self.assertEqual(nl.get("title"), "hello")
self.assertEqual(nl.get("title", quotes=True),
"hello") # should not add quotes
nl.set("Title", "'hello'")
self.assertEqual(nl.get("titlE", quotes=False), "hello")
self.assertEqual(nl.get("title"), "'hello'")
def _createNamelist(self, name):
"""
Creates namelist specified by name
name: (str) -- Name of the namelist
"""
if not name in self.namelistRef: # If not standard card, ignore it
return None
# Otherwise create a new namelist
nl = Namelist(name)
self.namelists[name] = nl
return nl
def testCreateConfig():
print "Testing creation of config file"
qe = QEInput()
nl = Namelist('control')
nl.add('title', "'Ni'")
nl.add('restart_mode', "'from_scratch'")
print "Adding parameters to namelist:\n%s" % nl.toString()
nl.set('title', "'Fe'")
qe.addNamelist(nl)
print "Adding namelist to QEInput:\n%s" % qe.toString()
c = Card('atomic_species')
c.addLine('Ni 26.98 Ni.pbe-nd-rrkjus.UPF')
print "Adding line to card:\n%s" % c.toString()
qe.addCard(c)
print "Adding card to QEInput:\n%s" % qe.toString()
def setParam(self, namelist, param, value=""):
"""
Set parameter of the namelist. If the parameter or namelist do not exist,
it creates them.
namelist: (str) -- Name of the namelist
param: (str) -- Name of the parameter
value: (str) -- Valur of the parameter
"""
for nl in self._fnamelists:
if nl.name() == namelist:
nl.set(param, value)
return
# namelist doesn't exists
nl = Namelist(namelist)
nl.set(param, value)
self._fnamelists.append(nl)
def get_pv(forcing, output, n1=0, n2=10000, option="timeseries"):
""" forcing : nc file assumed to be located in Forcings/ e.g. "SIRTA_all"
output : name of output file containing PV production, stored in PV_Outputs directory
n1 and n2 : left and right indicess for partial computations along timeseries
option : specify the type of forcing to optimize vectorial computations
"""
print("----------Namelist loading----------------")
nam = Namelist(
) # all options should be hardcoded in the Namelist() attributes
print("----------Atmosphere loading----------------")
# build an Atmosphere object from an nc file. Such object can be built directly from np.arrays
atm = Atmosphere(*tools.get_atm_from_ncfile(
forcing=forcing, albedo=nam.albedo, n1=n1, n2=n2))
atm.compute_sun() # to compute the full series of sza, saa, sw_toa
# define PV panel from information contained in Namelist
print("----------Module initialization----------------")
panel = Panel(
name=nam.panel_name,
technology=nam.panel_technology,
beta=nam.panel_beta,
gamma=nam.panel_gamma,
method_FF=nam.method_FF,
SR_method=nam.SR_method,
namelist=nam
) # get physical characteristics of the panel from a description file - here SIRTA panel used for consistency
# call pv_interface to handle large arrays and successive (and possibly multi-thread) calls to pv_production
t1 = time.time()
if option == "timeseries":
power_simul = pv_interface_timeseries(nam, atm, panel)
elif option == "atlas":
power_simul = pv_interface_atlas(nam, atm, panel)
# save PV outputs
np.savetxt("PV_Outputs/%s.dat" % output, power_simul)
t2 = time.time()
print("Time to run the PV code = %s seconds" % (t2 - t1))
return atm.dates, power_simul, atm.lat, atm.lon
def createNamelist(self, name):
"""Creates namelist and adds to QEInput. """
nl = Namelist(name)
self.namelists[name] = nl
#!/usr/bin/env python3
from namelist import Namelist
control = Namelist(name="CONTROL")
control.set_val("calculation", 'scf')
control.set_val("prefix", "scf.pbe.ecut-80")
control.set_val("outdir", "./scratch/")
control.set_val("pseudo_dir", "/home/altoidnerd/.data/PSEUDOPOTENTIALS/")
control.set_val("verbosity", "high")
control.set_val("title", "p-dichlorobenzene-efg")
control.set_val("restart_mode", "from_scratch")
control.set_val("forc_conv_thr", 1.0e-4)
control.set_val("disk_io", "low")
control.set_val("wfcollect", ".false.")
for key in ["tstress", "tprnfor", "lorbm", "lberry", "ikpoint_dir"]:
control.set_val(key, ".true.")
system = Namelist("SYSTEM")
key_value_pairs = [("ibrav", 0), ('a', 9.558), ('c', "8.981"), ("ecutwfc", 60),
("ecutrho", 600), ("occupations", 'smearing'),
('smearing', 'fermi-dirac'), ('degauss', .00367),
('nat', 70), ('ntyp', '6')]
for (key, value) in key_value_pairs:
system.set_val(key, value)
electrons_dict = {
"conv_thr": 1e-7,
"diago_thr_init": 1e-4,
def p_subroutine_statement_namelist(p): 'subroutine_statement : NAMELIST SLASH ID SLASH namelist_variables' p[0] = Namelist(p[3], p[5])
def test_namelist_tostring(self):
nl = Namelist("control")
nl.set("title", "hello")
self.assertEqual(nl.toString(), fixtures.assertNL)
self.assertEqual(nl.toString(indent=3), fixtures.assertNL_space_3)
def test_namelist_name(self):
nl = Namelist("Control")
self.assertEqual(nl.name(), "control")
nl.setName("SyStem")
self.assertEqual(nl.name(), "system")
