def test__on_ready():
task_name = 'gulp_test'
task_directory = 'gulp_test_directory'
structure_filename = os.path.join(
'test_GulpGammaPointPhonons',
'MgO_NaCl_prim.gga.relax.vasp')
restart=False
configuration=copy.deepcopy(configuration_MgO)
if os.path.exists(task_directory):
shutil.rmtree(task_directory)
if os.path.exists('gulp_test.results.dat'):
os.remove('gulp_test.results.dat')
#<--- code setup
from pypospack.task.gulp import GulpGammaPointPhonons
gulp_task = GulpGammaPointPhonons(
task_name=task_name,
task_directory=task_directory,
structure_filename=structure_filename,
restart=restart)
gulp_task.configuration = copy.deepcopy(configuration)
gulp_task.on_init()
gulp_task.on_config()
#<--- precondition test
assert gulp_task.status == 'READY'
#<--- code being tested
gulp_task.on_ready()
#<--- expected values
symbols=configuration['potential']['symbols']
parameter_names=configuration['potential']['parameter_names']
#<------ test attribute.potential
assert type(gulp_task.potential) is potential.BuckinghamPotential
assert gulp_task.potential.symbols == symbols
assert gulp_task.potential.parameter_names == parameter_names
assert os.path.isfile(os.path.join(task_directory,'freq.gulp'))
assert os.path.isfile(os.path.join(task_directory,'gulp.out'))
assert os.path.isfile(os.path.join(task_directory,'phonon.gulp.dens'))
#<------ test attribute.symbol
assert isinstance(gulp_task.parameters,dict)
for pn in parameter_names:
assert pn in gulp_task.parameters
for pn,pv in gulp_task.parameters.items():
assert pv is not None
#<----- check that status update is correct
assert gulp_task.conditions_READY['input_file_is_written']
assert gulp_task.all_conditions_INIT
assert gulp_task.all_conditions_CONFIG
assert gulp_task.all_conditions_READY
assert gulp_task.all_conditions_RUNNING
assert gulp_task.conditions_POST['is_freq_file_exists']
assert gulp_task.conditions_POST['is_dens_file_exists']
assert gulp_task.all_conditions_POST
assert not gulp_task.all_conditions_FINISHED
assert gulp_task.status == 'POST'
def test__on_init():
task_name = 'gulp_test'
task_directory = 'gulp_test_directory'
structure_filename = os.path.join(
'test_GulpGammaPointPhonons',
'MgO_NaCl_prim.gga.relax.vasp')
restart=False
configuration=copy.deepcopy(configuration_MgO)
#<--- testing the setup
assert 'parameters' in configuration
#<--- setup the filesystem
if os.path.exists(task_directory):
shutil.rmtree(task_directory)
#<--- code setup
from pypospack.task.gulp import GulpGammaPointPhonons
gulp_task = GulpGammaPointPhonons(
task_name=task_name,
task_directory=task_directory,
structure_filename=structure_filename,
restart=restart)
#<--- expected values
symbols=configuration['potential']['symbols']
parameter_names=configuration['potential']['parameter_names']
#<--- precondition test
assert gulp_task.status == 'INIT'
#<--- code being tested
gulp_task.on_init(configuration=configuration)
#<------ test attribute.potential
assert type(gulp_task.potential) is potential.BuckinghamPotential
assert gulp_task.potential.symbols == symbols
assert gulp_task.potential.parameter_names == parameter_names
#<------ test attribute.symbol
assert isinstance(gulp_task.parameters,dict)
for pn in parameter_names:
assert pn in gulp_task.parameters
for pn,pv in gulp_task.parameters.items():
assert pv is not None
#<----- check that status update is correct
assert gulp_task.conditions_CONFIG['is_structure_configured'] is True
assert gulp_task.conditions_CONFIG['is_potential_configured'] is True
assert all([v for k,v in gulp_task.conditions_INIT.items()])
assert all([v for k,v in gulp_task.conditions_CONFIG.items()])
assert gulp_task.all_conditions_INIT
assert gulp_task.all_conditions_CONFIG
assert gulp_task.all_conditions_INIT and gulp_task.all_conditions_CONFIG
assert gulp_task.status == 'CONFIG'
def test__init__():
#<--- variable setup
task_name = 'gulp_test'
task_directory = 'gulp_test_directory'
structure_filename = os.path.join(
'test_GulpGammaPointPhonons',
'MgO_NaCl_prim.gga.relax.vasp')
restart=False
#<--- file directory setup
if os.path.exists(task_directory):
shutil.rmtree(task_directory)
#<--- code being tested
from pypospack.task.gulp import GulpGammaPointPhonons
gulp_task = GulpGammaPointPhonons(
task_name=task_name,
task_directory=task_directory,
structure_filename=structure_filename,
restart=restart)
#<--- test
assert gulp_task.task_name == task_name
assert os.path.abspath(gulp_task.task_directory) \
== os.path.abspath(task_directory)
assert gulp_task.root_directory == os.getcwd()
assert os.path.exists(task_directory)
assert gulp_task.structure_filename == structure_filename
assert isinstance(
gulp_task.structure,
crystal.SimulationCell)
assert gulp_task.gulp_input_filename == 'gulp.in'
assert gulp_task.gulp_output_filename == 'gulp.out'
assert gulp_task.gulp_bin == os.environ['GULP_BIN']
assert gulp_task.status == 'INIT'
#<--- cleanup
if os.path.exists(task_directory):
shutil.rmtree(task_directory)
max_v_len = max_line_len - max_k_len - 1
str_format = "{:^" + str(max_k_len) + "} {:^" + str(max_v_len) + "}\n"
for k, v in o_task.results.items():
s += str_format.format(k, v)
return s
if __name__ == '__main__':
configuration = MgO_task_configuration
o_task = GulpGammaPointPhonons(
task_name=MgO_task_configuration['task']['task_name'],
task_directory=MgO_task_configuration['task']['task_directory'],
structure_filename=os.path.join(
configuration['structures']['structure_directory'],
configuration['structures']['structures']['MgO_NaCl_prim']))
o_task.on_init(configuration)
o_task.on_config(configuration)
o_task.on_ready(configuration)
o_task.on_running(configuration)
# we need a loot while the task is running, that polls for the task to be done
while o_task.status is not 'POST':
o_task.update_status()
o_task.on_post(configuration)
print(str__results(o_task))
print(80*'-')
print('task_name={}'.format(task_name))
print('task_directory={}'.format(task_directory))
if os.path.exists(task_directory):
print('\ttask_directory already exists, removing task_directory')
shutil.rmtree(task_directory)
print('structure_filename={}'.format(structure_filename))
if os.path.exists(structure_filename):
print('\tstructure_file exists')
else:
print('\tstructure_file DOES NOT EXIST')
exit()
task = GulpGammaPointPhonons(
task_name=task_name,
task_directory=task_directory,
structure_filename=structure_filename)
# setting up potential
task.potential = _potential
task.parameters = copy.deepcopy(param_dict)
task.write_gulp_input_file(\
filename=os.path.join(task.task_directory,gulp_input_filename),
structure_filename=structure_filename)
print(80*'-')
print('running GulpGammaPointPhonons task')
task.run()
print(80*'-')