def setUp(self):
# Create some code nodes
code = Code()
code.set_remote_computer_exec((self.computer, '/bin/true'))
code.label = self.CODE_LABEL
code.set_input_plugin_name(self.INPUT_PLUGIN_NAME)
code.store()
def vasp_code(localhost):
"""Fixture for a vasp code, the executable it points to does not exist"""
from aiida.orm import Code
localhost.store()
code = Code()
code.label = 'vasp'
code.description = 'VASP code'
code.set_remote_computer_exec((localhost, '/usr/local/bin/vasp'))
code.set_input_plugin_name('vasp.vasp')
return code
def test_crystal_code(test_computer):
from aiida.orm import Code
if not test_computer.pk:
test_computer.store()
code = Code()
code.label = 'crystal'
code.description = 'CRYSTAL code'
mock_exec = os.path.join(MOCK_DIR, 'crystal')
code.set_remote_computer_exec((test_computer, mock_exec))
code.set_input_plugin_name('crystal_dft.serial')
return code
class WannierCalcTest(AiidaTestCase):
def setUp(self):
self.calc_cls = CalculationFactory('vasp.wannier')
self.code = Code()
self.code.set_computer(self.computer)
self.code.set_remote_computer_exec((self.computer, '/bin/foo'))
Common.import_paw()
self.tmpd, self.tmpf = tempfile.mkstemp()
self.wdat = Common.wdat()
self.wdat.add_file(self.tmpf, 'test1')
self.wdat.add_file(self.tmpf, 'test2')
self.wdat._make_archive()
def tearDown(self):
os.remove(self.tmpf)
def _get_calc(self):
calc = self.calc_cls()
calc.use_code(self.code)
calc.set_computer(self.computer)
calc.use_settings(Common.win())
calc.inp.settings.update_dict({'hr_plot': True})
calc.use_data(self.wdat)
return calc, calc.get_inputs_dict()
def test_verify(self):
calc, inp = self._get_calc()
calc.verify_inputs(inp)
def test_prepare(self):
calc, inp = self._get_calc()
with SandboxFolder() as sf:
ci = calc._prepare_for_submission(sf, inp)
il = sf.get_content_list()
self.assertEquals(set(il), {'wannier90.win', 'test1', 'test2'})
self.assertIn(['wannier90*', '.', 0], ci.retrieve_list)
def test_write_win(self):
calc, inp = self._get_calc()
calc.write_win(inp, self.tmpf)
with open(self.tmpf, 'r') as win:
res = win.read()
win_res = Common.win_res() + '\nhr_plot = T'
self.assertEquals(res, win_res)
def test_parse_with_retrieved(self):
calc, inpt = self._get_calc()
pars = calc.get_parserclass()(calc)
ok, outs = pars.parse_with_retrieved(
{'retrieved': Common.retrieved_nscf()})
outs = dict(outs)
