def extract(tmpdir, distorted_diamond, pwscf):
from pylada.espresso.tests.bdd.fixtures import copyoutput, data_path
src = data_path("restarted", "first")
tmpdir.join("first", "Si.pz-vbc.UPF").ensure(file=True)
print("WTF", src)
program = copyoutput(tmpdir.join("first_copy.py"), src, tmpdir.join("first"))
return pwscf(distorted_diamond, tmpdir.join("first"), program=str(program))
def extract(tmpdir, distorted_diamond, pwscf):
from pylada.espresso.tests.bdd.fixtures import copyoutput, data_path
src = data_path("restarted", "first")
tmpdir.join("first", "Si.pz-vbc.UPF").ensure(file=True)
print("WTF", src)
program = copyoutput(tmpdir.join("first_copy.py"), src,
tmpdir.join("first"))
return pwscf(distorted_diamond, tmpdir.join("first"), program=str(program))
def run_second(tmpdir, extract, pwscf, distorted_diamond, passon):
from pylada.espresso.tests.bdd.fixtures import copyoutput, data_path
assert extract.input_path == tmpdir.join("first", "pwscf.in")
assert extract.output_path == tmpdir.join("first", "pwscf.out")
assert extract.success
pwscf.control.calculation = None
src = data_path("restarted", "second")
tmpdir.join("second", "Si.pz-vbc.UPF").ensure(file=True)
program = copyoutput(tmpdir.join("second_copy.py"), src, tmpdir.join("second"))
passon.append(pwscf(distorted_diamond, tmpdir.join("second"), restart=extract,
program=str(program)))
def run_second(tmpdir, extract, pwscf, distorted_diamond, passon):
from pylada.espresso.tests.bdd.fixtures import copyoutput, data_path
assert extract.input_path == tmpdir.join("first", "pwscf.in")
assert extract.output_path == tmpdir.join("first", "pwscf.out")
assert extract.success
pwscf.control.calculation = None
src = data_path("restarted", "second")
tmpdir.join("second", "Si.pz-vbc.UPF").ensure(file=True)
program = copyoutput(tmpdir.join("second_copy.py"), src,
tmpdir.join("second"))
passon.append(
pwscf(distorted_diamond,
tmpdir.join("second"),
restart=extract,
program=str(program)))
def pwscf(text):
from pylada.espresso.tests.bdd.test_single_run import pwscf
return pwscf(text)
def pwscf(text):
from pylada.espresso.tests.bdd.test_single_run import pwscf
return pwscf(text)
