def test_gaussian(fixture_code):
geometry_file = os.path.join(tests.TEST_DIR, "data", 'ch4.xyz')
expected_inp_file = os.path.join(tests.TEST_DIR, "data",
'gaussian_test.inp')
# structure
structure = StructureData(
pymatgen_molecule=Molecule.from_file(geometry_file))
num_cores = 1
memory_mb = 1000
# Main parameters: geometry optimization
parameters = {
'link0_parameters': {
'%chk': 'aiida.chk',
'%mem': "%dMB" % memory_mb,
'%nprocshared': str(num_cores),
},
'functional': 'BLYP',
'basis_set': '6-31g',
'charge': 0,
'multiplicity': 1,
'route_parameters': {
'scf': {
'maxcycle': 512,
'cdiis': None
},
'nosymm': None,
'opt': None,
},
}
# Build the inputs dictionary with a "fake" executable
inputs = {
'code': fixture_code('gaussian'), #load_code("gaussian09@localhost"),
'structure': structure,
'parameters': Dict(dict=parameters),
'metadata': {
'options': {
'resources': {
'num_machines': 1,
'tot_num_mpiprocs': 1,
},
'max_wallclock_seconds': 1800,
'withmpi': False
}
}
}
# Prepare the fake calculation for submission in a "sandbox folder"
from aiida.engine.utils import instantiate_process
from aiida.manage.manager import get_manager
from aiida.common.folders import SandboxFolder
manager = get_manager()
runner = manager.get_runner()
process_class = CalculationFactory('gaussian')
process = instantiate_process(runner, process_class, **inputs)
sandbox_folder = SandboxFolder()
calc_info = process.prepare_for_submission(sandbox_folder)
with sandbox_folder.open('aiida.inp') as handle:
input_written = handle.read()
with open(expected_inp_file, 'r') as f:
expected_inp = f.read()
assert (input_written == expected_inp)
def upload_calculation(node: CalcJobNode,
transport: Transport,
calc_info: CalcInfo,
folder: SandboxFolder,
inputs: Optional[MappingType[str, Any]] = None,
dry_run: bool = False) -> None:
"""Upload a `CalcJob` instance
:param node: the `CalcJobNode`.
:param transport: an already opened transport to use to submit the calculation.
:param calc_info: the calculation info datastructure returned by `CalcJob.presubmit`
:param folder: temporary local file system folder containing the inputs written by `CalcJob.prepare_for_submission`
"""
# pylint: disable=too-many-locals,too-many-branches,too-many-statements
# If the calculation already has a `remote_folder`, simply return. The upload was apparently already completed
# before, which can happen if the daemon is restarted and it shuts down after uploading but before getting the
# chance to perform the state transition. Upon reloading this calculation, it will re-attempt the upload.
link_label = 'remote_folder'
if node.get_outgoing(RemoteData, link_label_filter=link_label).first():
EXEC_LOGGER.warning(
f'CalcJobNode<{node.pk}> already has a `{link_label}` output: skipping upload'
)
return calc_info
computer = node.computer
codes_info = calc_info.codes_info
input_codes = [
load_node(_.code_uuid, sub_classes=(Code, )) for _ in codes_info
]
logger_extra = get_dblogger_extra(node)
transport.set_logger_extra(logger_extra)
logger = LoggerAdapter(logger=EXEC_LOGGER, extra=logger_extra)
if not dry_run and node.has_cached_links():
raise ValueError(
'Cannot submit calculation {} because it has cached input links! If you just want to test the '
'submission, set `metadata.dry_run` to True in the inputs.'.format(
node.pk))
# If we are performing a dry-run, the working directory should actually be a local folder that should already exist
if dry_run:
workdir = transport.getcwd()
else:
remote_user = transport.whoami()
remote_working_directory = computer.get_workdir().format(
username=remote_user)
if not remote_working_directory.strip():
raise exceptions.ConfigurationError(
"[submission of calculation {}] No remote_working_directory configured for computer '{}'"
.format(node.pk, computer.label))
# If it already exists, no exception is raised
try:
transport.chdir(remote_working_directory)
except IOError:
logger.debug(
'[submission of calculation {}] Unable to chdir in {}, trying to create it'
.format(node.pk, remote_working_directory))
try:
transport.makedirs(remote_working_directory)
transport.chdir(remote_working_directory)
except EnvironmentError as exc:
raise exceptions.ConfigurationError(
'[submission of calculation {}] '
'Unable to create the remote directory {} on '
"computer '{}': {}".format(node.pk,
remote_working_directory,
computer.label, exc))
# Store remotely with sharding (here is where we choose
# the folder structure of remote jobs; then I store this
# in the calculation properties using _set_remote_dir
# and I do not have to know the logic, but I just need to
# read the absolute path from the calculation properties.
transport.mkdir(calc_info.uuid[:2], ignore_existing=True)
transport.chdir(calc_info.uuid[:2])
transport.mkdir(calc_info.uuid[2:4], ignore_existing=True)
transport.chdir(calc_info.uuid[2:4])
try:
# The final directory may already exist, most likely because this function was already executed once, but
# failed and as a result was rescheduled by the eninge. In this case it would be fine to delete the folder
# and create it from scratch, except that we cannot be sure that this the actual case. Therefore, to err on
# the safe side, we move the folder to the lost+found directory before recreating the folder from scratch
transport.mkdir(calc_info.uuid[4:])
except OSError:
# Move the existing directory to lost+found, log a warning and create a clean directory anyway
path_existing = os.path.join(transport.getcwd(),
calc_info.uuid[4:])
path_lost_found = os.path.join(remote_working_directory,
REMOTE_WORK_DIRECTORY_LOST_FOUND)
path_target = os.path.join(path_lost_found, calc_info.uuid)
logger.warning(
f'tried to create path {path_existing} but it already exists, moving the entire folder to {path_target}'
)
# Make sure the lost+found directory exists, then copy the existing folder there and delete the original
transport.mkdir(path_lost_found, ignore_existing=True)
transport.copytree(path_existing, path_target)
transport.rmtree(path_existing)
# Now we can create a clean folder for this calculation
transport.mkdir(calc_info.uuid[4:])
finally:
transport.chdir(calc_info.uuid[4:])
# I store the workdir of the calculation for later file retrieval
workdir = transport.getcwd()
node.set_remote_workdir(workdir)
# I first create the code files, so that the code can put
# default files to be overwritten by the plugin itself.
# Still, beware! The code file itself could be overwritten...
# But I checked for this earlier.
for code in input_codes:
if code.is_local():
# Note: this will possibly overwrite files
for filename in code.list_object_names():
# Note, once #2579 is implemented, use the `node.open` method instead of the named temporary file in
# combination with the new `Transport.put_object_from_filelike`
# Since the content of the node could potentially be binary, we read the raw bytes and pass them on
with NamedTemporaryFile(mode='wb+') as handle:
handle.write(code.get_object_content(filename, mode='rb'))
handle.flush()
transport.put(handle.name, filename)
transport.chmod(code.get_local_executable(), 0o755) # rwxr-xr-x
# local_copy_list is a list of tuples, each with (uuid, dest_rel_path)
# NOTE: validation of these lists are done inside calculation.presubmit()
local_copy_list = calc_info.local_copy_list or []
remote_copy_list = calc_info.remote_copy_list or []
remote_symlink_list = calc_info.remote_symlink_list or []
provenance_exclude_list = calc_info.provenance_exclude_list or []
for uuid, filename, target in local_copy_list:
logger.debug(
f'[submission of calculation {node.uuid}] copying local file/folder to {target}'
)
try:
data_node = load_node(uuid=uuid)
except exceptions.NotExistent:
data_node = _find_data_node(inputs, uuid) if inputs else None
if data_node is None:
logger.warning(
f'failed to load Node<{uuid}> specified in the `local_copy_list`'
)
else:
dirname = os.path.dirname(target)
if dirname:
os.makedirs(os.path.join(folder.abspath, dirname),
exist_ok=True)
with folder.open(target, 'wb') as handle:
with data_node.open(filename, 'rb') as source:
shutil.copyfileobj(source, handle)
provenance_exclude_list.append(target)
# In a dry_run, the working directory is the raw input folder, which will already contain these resources
if not dry_run:
for filename in folder.get_content_list():
logger.debug(
f'[submission of calculation {node.pk}] copying file/folder {filename}...'
)
transport.put(folder.get_abs_path(filename), filename)
for (remote_computer_uuid, remote_abs_path,
dest_rel_path) in remote_copy_list:
if remote_computer_uuid == computer.uuid:
logger.debug(
'[submission of calculation {}] copying {} remotely, directly on the machine {}'
.format(node.pk, dest_rel_path, computer.label))
try:
transport.copy(remote_abs_path, dest_rel_path)
except (IOError, OSError):
logger.warning(
'[submission of calculation {}] Unable to copy remote resource from {} to {}! '
'Stopping.'.format(node.pk, remote_abs_path,
dest_rel_path))
raise
else:
raise NotImplementedError(
'[submission of calculation {}] Remote copy between two different machines is '
'not implemented yet'.format(node.pk))
for (remote_computer_uuid, remote_abs_path,
dest_rel_path) in remote_symlink_list:
if remote_computer_uuid == computer.uuid:
logger.debug(
'[submission of calculation {}] copying {} remotely, directly on the machine {}'
.format(node.pk, dest_rel_path, computer.label))
try:
transport.symlink(remote_abs_path, dest_rel_path)
except (IOError, OSError):
logger.warning(
'[submission of calculation {}] Unable to create remote symlink from {} to {}! '
'Stopping.'.format(node.pk, remote_abs_path,
dest_rel_path))
raise
else:
raise IOError(
f'It is not possible to create a symlink between two different machines for calculation {node.pk}'
)
else:
if remote_copy_list:
with open(os.path.join(workdir, '_aiida_remote_copy_list.txt'),
'w') as handle:
for remote_computer_uuid, remote_abs_path, dest_rel_path in remote_copy_list:
handle.write(
'would have copied {} to {} in working directory on remote {}'
.format(remote_abs_path, dest_rel_path,
computer.label))
if remote_symlink_list:
with open(os.path.join(workdir, '_aiida_remote_symlink_list.txt'),
'w') as handle:
for remote_computer_uuid, remote_abs_path, dest_rel_path in remote_symlink_list:
handle.write(
'would have created symlinks from {} to {} in working directory on remote {}'
.format(remote_abs_path, dest_rel_path,
computer.label))
# Loop recursively over content of the sandbox folder copying all that are not in `provenance_exclude_list`. Note
# that directories are not created explicitly. The `node.put_object_from_filelike` call will create intermediate
# directories for nested files automatically when needed. This means though that empty folders in the sandbox or
# folders that would be empty when considering the `provenance_exclude_list` will *not* be copied to the repo. The
# advantage of this explicit copying instead of deleting the files from `provenance_exclude_list` from the sandbox
# first before moving the entire remaining content to the node's repository, is that in this way we are guaranteed
# not to accidentally move files to the repository that should not go there at all cost. Note that all entries in
# the provenance exclude list are normalized first, just as the paths that are in the sandbox folder, otherwise the
# direct equality test may fail, e.g.: './path/file.txt' != 'path/file.txt' even though they reference the same file
provenance_exclude_list = [
os.path.normpath(entry) for entry in provenance_exclude_list
]
for root, _, filenames in os.walk(folder.abspath):
for filename in filenames:
filepath = os.path.join(root, filename)
relpath = os.path.normpath(
os.path.relpath(filepath, folder.abspath))
if relpath not in provenance_exclude_list:
with open(filepath, 'rb') as handle:
node._repository.put_object_from_filelike(handle,
relpath,
'wb',
force=True) # pylint: disable=protected-access
if not dry_run:
# Make sure that attaching the `remote_folder` with a link is the last thing we do. This gives the biggest
# chance of making this method idempotent. That is to say, if a runner gets interrupted during this action, it
# will simply retry the upload, unless we got here and managed to link it up, in which case we move to the next
# task. Because in that case, the check for the existence of this link at the top of this function will exit
# early from this command.
remotedata = RemoteData(computer=computer, remote_path=workdir)
remotedata.add_incoming(node,
link_type=LinkType.CREATE,
link_label='remote_folder')
remotedata.store()