def load_paw(cls, **kwargs):
'''
py:method:: load_paw([family=None][, element=None][, symbol=None])
Load PawData nodes from the databank. Use kwargs to filter.
:return: a list of PawData instances
:rtype: list
:key str family: Filter by family
:key str element: Filter by chemical symbol
:key str symbol: Filter by PAW symbol (example: As vs. As_d)
:raises ValueError: if no PAWs are found
'''
usage_msg = 'use import_family or from_folder to import PAWs'
error_msg = 'no PAWs found for the given kwargs!\n'+usage_msg
group = kwargs.pop('group', None)
family = kwargs.pop('family', None)
silent = kwargs.pop('silent', None)
if not (group or family):
q = QueryTool()
q.set_class(cls)
for k, v in kwargs.iteritems():
q.add_attr_filter(k, '=', v)
res = list(q.run_query())
else:
if family:
group, created = cls.get_or_create_famgroup(family)
elif group:
created = not group._is_stored
try:
paw_filter = cls._node_filter(**kwargs)
res = filter(paw_filter, group.nodes)
except ValueError as e:
if silent:
res = []
elif created:
raise NotExistent('No family with that name exists')
else:
raise e
if not res and not silent:
raise ValueError(error_msg)
return res
def get_cifs_with_name(filename):
q = QueryTool()
q.set_class(DataFactory('cif'))
q.add_attr_filter('filename', '=', filename)
return q.run_query()
from aiida.orm.querytool import QueryTool
from aiida.orm.data.structure import StructureData
from aiida.orm.data.parameter import ParameterData
from aiida.orm import Group
import os, sys, stat
structure_grp = 'test_structures' # 'Cottenier_structures',
struct_q = QueryTool()
struct_q.set_class(StructureData)
struct_q.set_group(structure_grp, exclude=False)
symbols = []
for node in struct_q.run_query():
for s in node.get_symbols_set():
if not s in symbols: symbols.append(s)
fout = open("run.x", "w")
for s in symbols:
t = sys.argv[1] if len(sys.argv) >= 2 else " --type=lo1+lo2+lo3+LO1"
fout.write("./atom --symbol=" + s + t + "\n");
fout.close()
os.chmod("run.x", os.stat("run.x").st_mode | stat.S_IEXEC)
if queue is not None:
calc.set_queue_name(queue)
calc.use_structure(struct)
calc.use_parameters(parameters)
from aiida.orm.querytool import QueryTool
for e in elements:
fname = None
for name in sssp_names:
if name.lower().startswith("{}.".format(e.lower())):
fname = name
if name.lower().startswith("{}_".format(e.lower())):
fname = name
q = QueryTool()
q.set_class(UpfData)
q.add_attr_filter('filename', 'exact', fname)
upf = q.run_query().next()
calc.use_pseudo(upf, kind=e)
calc.use_kpoints(kpoints)
if settings is not None:
calc.use_settings(settings)
from aiida.common.exceptions import InputValidationError
try:
if submit_test:
subfolder, script_filename = calc.submit_test()
def load_paw(cls, **kwargs):
q = QueryTool()
q.set_class(cls)
for k, v in kwargs.iteritems():
q.add_attr_filter(k, '=', v)
return list(q.run_query())
from aiida.orm.calculation.job.vasp.maker import VaspMaker
import sys
cifname = sys.argv[1]
mkcalc = VaspMaker(structure=cifname)
mkcalc.code = Code.get_from_string('asevasp@monch')
mkcalc.kpoints.set_kpoints_mesh([8, 8, 8])
mkcalc.add_settings(system=mkcalc.structure.filename, npar=8)
mkcalc.recipe = 'test_sc'
mkcalc.computer = Computer.get('monch')
mkcalc.queue = 'dphys_compute'
v5 = mkcalc.new()
v5.set_resources({'num_machines': 8, 'num_mpiprocs_per_machine': 2})
# ~ v5.set_max_memory_kb(8000000)
tag = sys.argv[2]
q = QueryTool()
q.set_class(mkcalc.calc_cls)
q.add_extra_filter('tag', '=', tag)
ql = map(lambda c: c.get_extra('test-nr'), q.run_query())
last_tn = ql and max(ql) or 0
v5.store_all()
v5.set_extras({'tag': tag, 'test-nr': last_tn + 1})
print 'pk: {}, test-nr: {}'.format(v5.pk, last_tn + 1)
v5.submit()
def get_eligible_scf():
from aiida.orm.querytool import QueryTool
from aiida.orm import Calculation
q = QueryTool()
q.set_class(Calculation)
return filter(has_scf_output, q.run_query())
from aiida.orm.querytool import QueryTool
from aiida.orm.data.structure import StructureData
from aiida.orm.data.parameter import ParameterData
from aiida.orm import Group
import os, sys, stat
structure_grp = 'test_structures' # 'Cottenier_structures',
struct_q = QueryTool()
struct_q.set_class(StructureData)
struct_q.set_group(structure_grp, exclude=False)
symbols = []
for node in struct_q.run_query():
for s in node.get_symbols_set():
if not s in symbols: symbols.append(s)
fout = open("run.x", "w")
for s in symbols:
t = sys.argv[1] if len(sys.argv) >= 2 else " --type=lo1+lo2+lo3+LO1"
fout.write("./atom --symbol=" + s + t + "\n")
fout.close()
os.chmod("run.x", os.stat("run.x").st_mode | stat.S_IEXEC)
