def test_build_flow_method_in_scripts(self):
"""Testing build_flow method in all scripts in abipy/data/runs"""
parser = flowtk.build_flow_main_parser()
import importlib
count, errors = 0, []
for fname in os.listdir(root):
if not (fname.endswith(".py") and fname.startswith("run_")):
continue
count += 1
s = "abipy.data.runs." + fname.replace(".py", "")
module = importlib.import_module(s)
# flow will be produced in a temporary workdir.
workdir = tempfile.mkdtemp(prefix='flow_' +
os.path.basename(fname))
options = parser.parse_args(["--workdir", workdir])
# Instantiate the manager.
options.manager = flowtk.TaskManager.as_manager(options.manager)
try:
flow = module.build_flow(options)
assert flow is not None
flow.build_and_pickle_dump()
except Exception:
errors.append("file %s\n %s" % (s, self.straceback()))
print("Tested ", count, "scripts")
assert count > 0
if errors:
for i, e in enumerate(errors):
print(80 * "*")
print(i, e)
print(80 * "*")
assert not errors
def test_build_flow_method_in_scripts(self):
"""Testing build_flow method in all scripts in abipy/data/runs"""
parser = flowtk.build_flow_main_parser()
import importlib
count, errors = 0, []
for fname in os.listdir(root):
if not (fname.endswith(".py") and fname.startswith("run_")):
continue
print("Testing:", fname)
count += 1
s = "abipy.examples.flows." + fname.replace(".py", "")
module = importlib.import_module(s)
if hasattr(module, "exclude_py_versions"):
if sys.version[0:3] in module.exclude_py_versions:
warnings.warn("%s excludes python versions %s" %
(s, str(module.exclude_py_versions)))
continue
# flow will be produced in a temporary workdir.
workdir = tempfile.mkdtemp(prefix='flow_' +
os.path.basename(fname))
options = parser.parse_args(["--workdir", workdir])
# Instantiate the manager.
options.manager = flowtk.TaskManager.as_manager(options.manager)
# Check if flow has requirements on the Abinit version.
if hasattr(module, "minimum_abinit_version"):
if not options.manager.abinit_build.version_ge(
module.minimum_abinit_version):
warnings.warn("%s requires %s but Abinit version: %s" %
(s, module.minimum_abinit_version,
options.manager.abinit_build.version))
continue
try:
flow = module.build_flow(options)
assert flow is not None
flow.build_and_pickle_dump()
flow.show_status()
#flow.make_scheduler().start()
except Exception:
errors.append("file %s\n %s" % (s, self.straceback()))
print("Tested ", count, "scripts")
assert count > 0
if errors:
for i, e in enumerate(errors):
print(80 * "*", file=sys.stderr)
print(i, e, file=sys.stderr)
print(80 * "*", file=sys.stderr)
assert not errors
def test_build_flow_method_in_scripts(self):
"""Testing build_flow method in all scripts in abipy/data/runs"""
parser = flowtk.build_flow_main_parser()
import importlib
count, errors = 0, []
for fname in os.listdir(root):
if not (fname.endswith(".py") and fname.startswith("run_")): continue
print("Testing:", fname)
count += 1
s = "abipy.examples.flows." + fname.replace(".py", "")
module = importlib.import_module(s)
if hasattr(module, "exclude_py_versions"):
if sys.version[0:3] in module.exclude_py_versions:
warnings.warn("%s excludes python versions %s" % (s, str(module.exclude_py_versions)))
continue
# flow will be produced in a temporary workdir.
workdir = tempfile.mkdtemp(prefix='flow_' + os.path.basename(fname))
options = parser.parse_args(["--workdir", workdir])
# Instantiate the manager.
options.manager = flowtk.TaskManager.as_manager(options.manager)
# Check if flow has requirements on the Abinit version.
if hasattr(module, "minimum_abinit_version"):
if not options.manager.abinit_build.version_ge(module.minimum_abinit_version):
warnings.warn("%s requires %s but Abinit version: %s" %
(s, module.minimum_abinit_version, options.manager.abinit_build.version))
continue
try:
flow = module.build_flow(options)
assert flow is not None
flow.build_and_pickle_dump()
flow.show_status()
#flow.make_scheduler().start()
except Exception:
errors.append("file %s\n %s" % (s, self.straceback()))
print("Tested ", count, "scripts")
assert count > 0
if errors:
for i, e in enumerate(errors):
print(80 * "*", file=sys.stderr)
print(i, e, file=sys.stderr)
print(80 * "*", file=sys.stderr)
assert not errors
def test_flow_main(self):
"""Testing flow_main decorator."""
parser = flowtk.build_flow_main_parser()
assert parser is not None
#parser.parse_args("--help")
@flowtk.flow_main
def main(options):
return flowtk.Flow.temporary_flow()
mock = self.get_mock_module()
with mock.patch('sys.argv', ["test_main.py", "prof", "--help"]):
with self.assertRaises(SystemExit) as cm:
main()
assert cm.exception.code == 0
def test_flow_main(self):
"""Testing flow_main decorator."""
parser = flowtk.build_flow_main_parser()
assert parser is not None
#parser.parse_args("--help")
@flowtk.flow_main
def main(options):
return flowtk.Flow.temporary_flow()
mock = self.get_mock_module()
with mock.patch('sys.argv', ["test_main.py", "prof", "--help"]):
with self.assertRaises(SystemExit) as cm:
main()
assert cm.exception.code == 0
# Initialize the flow
flow = flowtk.Flow(options.workdir, manager=options.manager)
# Register the task.
flow.register_relax_task(relax_inp)
return flow
# This block generates the thumbnails in the Abipy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("READTHEDOCS", False):
__name__ = None
import tempfile
options = flowtk.build_flow_main_parser().parse_args(
["-w", tempfile.mkdtemp()])
#build_flow(options).plot_networkx(with_edge_labels=True, tight_layout=True)
build_flow(options).graphviz_imshow()
@flowtk.flow_main
def main(options):
"""
This is our main function that will be invoked by the script.
flow_main is a decorator implementing the command line interface.
Command line args are stored in `options`.
"""
return build_flow(options)
if __name__ == "__main__":
multi[1].set_vars(
iscf=-2,
tolwfr=1e-12,
)
multi[1].set_kpath(ndivsm=8)
gs_inp, nscf_inp = multi.split_datasets()
return flowtk.BandStructureWork(gs_inp, nscf_inp)
# This block generates the thumbnails in the Abipy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("GENERATE_SPHINX_GALLERY", False):
__name__ = None
import tempfile
options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
build_flow(options).plot_networkx(tight_layout=True)
@flowtk.flow_main
def main(options):
"""
This is our main function that will be invoked by the script.
flow_main is a decorator implementing the command line interface.
Command line args are stored in `options`.
"""
return build_flow(options)
if __name__ == "__main__":
sys.exit(main())
def get_options(self):
from abipy.flowtk import build_flow_main_parser
parser = build_flow_main_parser()
return parser.parse_args("")
