class MDB:
cmp_tbl = {
">": "$gt",
">=": "$gte",
"<": "$lt",
"<=": "$lte",
"==": "$eq",
"!=": "$ne"
}
def __init__(self):
from mongogrant import Client
self.client = Client()
self.core_db = self.client.db("ro:dev/optimade_core")
def get_structure(self, structure_id):
doc = self.core_db.materials.find_one({"task_id": structure_id})
if doc:
return Structure.from_material_doc(doc)
def get_structures(self, filter_):
match = re.search(r'nelements([^0-9]+)([0-9]+)', filter_)
if match:
comp, n = match.groups()
crit = {"nelements": {self.cmp_tbl[comp]: int(n)}}
return [
Structure.from_material_doc(doc)
for doc in mdb.core_db.materials.find(
crit, Structure.material_doc_projection())
]
else:
return []
def connect(self, force_reset=False):
if not self._collection or force_reset:
if self.mgclient_config_path:
config = Config(check=check, path=self.mgclient_config_path)
client = Client(config)
else:
client = Client()
db = client.db(self.mongogrant_spec)
self._collection = db[self.collection_name]
client = Client()
client.set_alias("mg2.lbl", "matgen2.lbl.gov", "host")
client.set_alias("m01.nersc", "mongodb01.nersc.gov", "host")
client.set_alias("m03.nersc", "mongodb03.nersc.gov", "host")
client.set_alias("m04.nersc", "mongodb04.nersc.gov", "host")
client.set_alias("build", "mp_prod", "db")
client.set_alias("core", "fw_mp_prod_atomate", "db")
client.set_alias("app", "mg_apps_prod", "db")
client.set_alias("elastic", "fw_jhm_kpoints", "db")
client.set_alias("SCAN", "fw_shyamd", "db")
dbs = {
"elastic": client.db("ro:m03.nersc/elastic", connect=False),
"SCAN": client.db("ro:m03.nersc/SCAN", connect=False),
"core": client.db("ro:m01.nersc/core", connect=False),
"app": client.db("ro:m04.nersc/app", connect=False),
"build": client.db("ro:mg2.lbl/build", connect=False),
}
@app.route('/mongometric')
def mongometric():
dbname = request.args.get("db")
collname = request.args.get("collection")
filt = request.args.get("filter")
timefield = request.args.get("timefield")
start = request.args.get("start")
stop = request.args.get("stop")
@app.route('/cubism')
def cubism():
return current_app.send_static_file('cubism.v1.js')
client = Client()
client.set_alias("m01.nersc", "mongodb01.nersc.gov", "host")
client.set_alias("m03.nersc", "mongodb03.nersc.gov", "host")
client.set_alias("core", "fw_mp_prod_atomate", "db")
client.set_alias("elastic", "fw_jhm_kpoints", "db")
client.set_alias("SCAN", "fw_shyamd", "db")
dbs = {
"elastic": client.db("ro:m03.nersc/elastic", connect=False),
"SCAN": client.db("ro:m03.nersc/SCAN", connect=False),
"core": client.db("ro:m01.nersc/core", connect=False),
}
@app.route('/mongometric')
def mongometric():
dbname = request.args.get("db")
collname = request.args.get("collection")
filt = request.args.get("filter")
timefield = request.args.get("timefield")
start = request.args.get("start")
stop = request.args.get("stop")
step = request.args.get("step")
from tqdm import tqdm
from emmet.common.utils import get_chemsys_space
html_out = len(sys.argv) > 1 and sys.argv[1] == 'html'
if html_out:
sys_print = print
def print(s=None):
s = s or ""
sys_print(s + "<br>")
print("Connecting to databases and retrieving on-hull materials...")
client = Client()
db_stag = client.db("ro:staging/mp_core")
db_prod = client.db("ro:production/mp_emmet_prod")
onhull_prod = db_prod.materials.distinct("task_id", {
"e_above_hull": 0,
"deprecated": {
"$ne": True
}
})
onhull_stag = db_stag.materials.distinct("task_id", {
"e_above_hull": 0,
"deprecated": False
})
onhull_prod_but_not_stag = set(onhull_prod) - set(onhull_stag)
print(
f"{len(onhull_prod_but_not_stag)} on hull in production but not in staging"