def run_eos_wf(codename, pseudo_family, element):
print "Workfunction node pk: {}".format(registry.current_calc_node)
#Instantiate a JobCalc process and create basic structure
JobCalc = PwCalculation.process()
s0 = create_diamond_fcc(Str(element))
eos=[]
scale_facs = (0.98, 0.99, 1.0, 1.02, 1.04)
for factor in scale_facs:
s = rescale(s0,Float(factor))
inputs = generate_scf_input_params(
s, str(codename), str(pseudo_family))
print "Running a scf for {} with scale factor {}".format(
element, factor)
calc_results = run(JobCalc,**inputs)
eos.append(get_info(calc_results))
#Return information to plot the EOS
ParameterData = DataFactory("parameter")
return {'initial_structure': s0,'result': ParameterData(dict={'eos_data': eos})}
def report(self, ctx):
"""
Output final quantities
"""
from aiida.orm import DataFactory
self.out("steps", DataFactory('parameter')(dict={
'steps': ctx.steps,
'step0': ctx.step0}))
self.out("structure", ctx.last_structure)
if __name__ == "__main__":
import argparse
parser = argparse.ArgumentParser(description='Energy calculation example.')
parser.add_argument('--pseudo', type=str, dest='pseudo', required=True,
help='The pseudopotential family')
parser.add_argument('--code', type=str, dest='code', required=True,
help='The codename to use')
structure = create_diamond_fcc(element=Str('Si'))
print "Initial structure:", structure
args = parser.parse_args()
wf_results = run(PressureConvergence, structure=structure, code=Str(args.code), pseudo_family=Str(args.pseudo), volume_tolerance=Float(0.1))
print "Workflow results:"
print wf_results
label, ctx[label]['output_parameters'].dict.energy)
if __name__ == "__main__":
import argparse
parser = argparse.ArgumentParser(description='Equation of states example.')
parser.add_argument('--structure', type=int, dest='structure_pk',
help='The structure pk to use.', required=True)
parser.add_argument('--range', type=str, dest='range',
help='The scale range of the equation of states '
'calculation written as [start]:[end]:[delta]',
default='0.96:1.04:0.02')
parser.add_argument('--pseudo', type=str, dest='pseudo',
help='The pseudopotential family', required=True)
parser.add_argument('--code', type=str, dest='code',
help='The codename to use', required=True)
args = parser.parse_args()
start, end, delta = args.range.split(':')
# Get the structure from the calculation
# run(EquationOfStates, structure=load_node(args.structure_pk),
# start=Float(start), end=Float(end), delta=Float(delta),
# code=Str(args.code), pseudo_family=Str(args.pseudo))
run(EquationOfStates, structure=load_node(args.structure_pk),
start=Float(start), end=Float(end), delta=Float(delta),
code=Str(args.code), pseudo_family=Str(args.pseudo))
def s6(self, ctx):
print "s6"
# f = async(slow)
# return Wait(f)
def cond2(self, ctx):
return ctx.w < 10
def cond3(self, ctx):
return True
def s7(self, ctx):
print " s7"
ctx.w += 1
print "w=", ctx.w
def s8(self, ctx):
print "s8"
def s9(self, ctx):
print "s9, end"
def s11(self, ctx):
pass
if __name__ == '__main__':
run(W)
return ResultToContext(**calcs)
def return_results(self, ctx):
eos = []
for label in labels:
eos.append(get_info(ctx[label]))
#Return information to plot the EOS
ParameterData = DataFactory("parameter")
retdict = {
'initial_structure': ctx.s0,
'result': ParameterData(dict={'eos_data': eos})
}
for k, v in retdict.iteritems():
self.out(k, v)
if __name__ == "__main__":
import argparse
parser = argparse.ArgumentParser(description='Equation of states example.')
parser.add_argument('--pseudo', type=str, dest='pseudo',
help='The pseudopotential family', required=True)
parser.add_argument('--code', type=str, dest='code',
help='The codename to use', required=True)
args = parser.parse_args()
# Get the structure from the calculation
run(EquationOfStates, element=Str("Si"),
code=Str(args.code), pseudo_family=Str(args.pseudo))
self.out("structure", ctx.last_structure)
if __name__ == "__main__":
import argparse
parser = argparse.ArgumentParser(description='Energy calculation example.')
parser.add_argument('--pseudo',
type=str,
dest='pseudo',
required=True,
help='The pseudopotential family')
parser.add_argument('--code',
type=str,
dest='code',
required=True,
help='The codename to use')
structure = create_diamond_fcc(element=Str('Si'), alat=Float(5.2))
print "Initial structure:", structure
args = parser.parse_args()
wf_results = run(PressureConvergence,
structure=structure,
code=Str(args.code),
pseudo_family=Str(args.pseudo),
volume_tolerance=Float(0.1))
print "Workflow results:"
print wf_results
def run_scf(structure, codename, pseudo_family):
JobCalc = PwCalculation.process()
inputs = generate_scf_input_params(structure, codename, pseudo_family)
return run(JobCalc, **inputs)