def load_canonical_structures(ctx, full_name, formula):
from emmet.core.vasp.calc_types import task_type # TODO import error
collection = ctx.obj["COLLECTIONS"][full_name]
if formula not in canonical_structures[full_name]:
canonical_structures[full_name][formula] = {}
structures = defaultdict(list)
if "tasks" in full_name:
query = {"formula_pretty": formula}
query.update(SETTINGS.task_base_query)
projection = {"input.structure": 1, "task_id": 1, "orig_inputs": 1}
tasks = collection.find(query, projection)
for task in tasks:
task_label = task_type(task["orig_inputs"],
include_calc_type=False)
if task_label == "Structure Optimization":
s = load_structure(task["input"]["structure"])
s.id = task["task_id"]
structures[get_sg(s)].append(s)
elif "snl" in full_name:
query = {"$or": [{k: formula} for k in SETTINGS.aggregation_keys]}
query.update(SETTINGS.exclude)
query.update(SETTINGS.base_query)
for group in aggregate_by_formula(collection, query):
for dct in group["structures"]:
s = load_structure(dct)
s.id = dct["snl_id"] if "snl_id" in dct else dct["task_id"]
structures[get_sg(s)].append(s)
if structures:
for sg, slist in structures.items():
canonical_structures[full_name][formula][sg] = [
g[0] for g in group_structures(slist)
]
total = sum([
len(x) for x in canonical_structures[full_name][formula].values()
])
logger.debug(
f"{total} canonical structure(s) for {formula} in {full_name}")
def prep(ctx, archive, authors):
"""prep structures from an archive for submission"""
run = ctx.obj["RUN"]
collections = ctx.obj["COLLECTIONS"]
snl_collection = ctx.obj["CLIENT"].db.snls
handler = ctx.obj["MONGO_HANDLER"]
nmax = ctx.obj["NMAX"]
skip = ctx.obj["SKIP"]
# TODO no_dupe_check flag
fname, ext = os.path.splitext(os.path.basename(archive))
tag, sec_ext = fname.rsplit(".", 1) if "." in fname else [fname, ""]
logger.info(click.style(f"tag: {tag}", fg="cyan"))
if sec_ext:
ext = "".join([sec_ext, ext])
exts = ["tar.gz", ".tgz", "bson.gz", ".zip"]
if ext not in exts:
raise EmmetCliError(
f"{ext} not supported (yet)! Please use one of {exts}.")
meta = {"authors": [Author.parse_author(a) for a in authors]}
references = meta.get("references", "").strip()
source_ids_scanned = handler.collection.distinct("source_id",
{"tags": tag})
# TODO add archive of StructureNL files
input_structures, source_total = [], None
if ext == "bson.gz":
input_bson = gzip.open(archive)
source_total = count_file_documents(input_bson)
for doc in bson.decode_file_iter(input_bson):
if len(input_structures) >= nmax:
break
if skip and doc["db_id"] in source_ids_scanned:
continue
elements = set([
specie["element"] for site in doc["structure"]["sites"]
for specie in site["species"]
])
for l in SETTINGS.skip_labels:
if l in elements:
logger.log(
logging.ERROR if run else logging.INFO,
f'Skip structure {doc["db_id"]}: unsupported element {l}!',
extra={
"tags": [tag],
"source_id": doc["db_id"]
},
)
break
else:
s = TransformedStructure.from_dict(doc["structure"])
s.source_id = doc["db_id"]
input_structures.append(s)
elif ext == ".zip":
input_zip = ZipFile(archive)
namelist = input_zip.namelist()
source_total = len(namelist)
for fname in namelist:
if len(input_structures) >= nmax:
break
if skip and fname in source_ids_scanned:
continue
contents = input_zip.read(fname)
fmt = get_format(fname)
s = Structure.from_str(contents, fmt=fmt)
s.source_id = fname
input_structures.append(s)
else:
tar = tarfile.open(archive, "r:gz")
members = tar.getmembers()
source_total = len(members)
for member in members:
if os.path.basename(member.name).startswith("."):
continue
if len(input_structures) >= nmax:
break
fname = member.name.lower()
if skip and fname in source_ids_scanned:
continue
f = tar.extractfile(member)
if f:
contents = f.read().decode("utf-8")
fmt = get_format(fname)
s = Structure.from_str(contents, fmt=fmt)
s.source_id = fname
input_structures.append(s)
total = len(input_structures)
logger.info(
f"{total} of {source_total} structure(s) loaded "
f"({len(source_ids_scanned)} unique structures already scanned).")
save_logs(ctx)
snls, index = [], None
for istruct in input_structures:
# number of log messages equals number of structures processed if --run
# only logger.warning goes to DB if --run
if run and len(handler.buffer) >= handler.buffer_size:
insert_snls(ctx, snls)
struct = (istruct.final_structure if isinstance(
istruct, TransformedStructure) else istruct)
struct.remove_oxidation_states()
struct = struct.get_primitive_structure()
formula = struct.composition.reduced_formula
sg = get_sg(struct)
if not (struct.is_ordered and struct.is_valid()):
logger.log(
logging.WARNING if run else logging.INFO,
f"Skip structure {istruct.source_id}: disordered or invalid!",
extra={
"formula": formula,
"spacegroup": sg,
"tags": [tag],
"source_id": istruct.source_id,
},
)
continue
for full_name, coll in collections.items():
# load canonical structures in collection for current formula and
# duplicate-check them against current structure
load_canonical_structures(ctx, full_name, formula)
for canonical_structure in canonical_structures[full_name][
formula].get(sg, []):
if structures_match(struct, canonical_structure):
logger.log(
logging.WARNING if run else logging.INFO,
f"Duplicate for {istruct.source_id} ({formula}/{sg}): {canonical_structure.id}",
extra={
"formula": formula,
"spacegroup": sg,
"tags": [tag],
"source_id": istruct.source_id,
"duplicate_dbname": full_name,
"duplicate_id": canonical_structure.id,
},
)
break
else:
continue # no duplicate found -> continue to next collection
break # duplicate found
else:
# no duplicates in any collection
prefix = snl_collection.database.name
if index is None:
# get start index for SNL id
snl_ids = snl_collection.distinct("snl_id")
index = max(
[int(snl_id[len(prefix) + 1:]) for snl_id in snl_ids])
index += 1
snl_id = "{}-{}".format(prefix, index)
kwargs = {"references": references, "projects": [tag]}
if isinstance(istruct, TransformedStructure):
snl = istruct.to_snl(meta["authors"], **kwargs)
else:
snl = StructureNL(istruct, meta["authors"], **kwargs)
snl_dct = snl.as_dict()
snl_dct.update(get_meta_from_structure(struct))
snl_dct["snl_id"] = snl_id
snls.append(snl_dct)
logger.log(
logging.WARNING if run else logging.INFO,
f"SNL {snl_id} created for {istruct.source_id} ({formula}/{sg})",
extra={
"formula": formula,
"spacegroup": sg,
"tags": [tag],
"source_id": istruct.source_id,
},
)
# final save
if run:
insert_snls(ctx, snls)