def build_db(session):
mdf = Forge("mdf-test")
mdf.match_field("projects.nanomfg.catalyst", "*")
rslt = mdf.search()
def safe_get_recipe_value(recipe, property):
if property in recipe and recipe[property]:
return recipe[property]
else:
return None
for recipe in rslt:
r = MdfForge()
r.mdf_id = recipe["mdf"]["mdf_id"]
r.title = recipe["dc"]["titles"][0]["title"]
recipe_data = recipe["projects"]["nanomfg"]
r.base_pressure = recipe_data["base_pressure"]
r.carbon_source = recipe_data["carbon_source"]
r.catalyst = recipe_data["catalyst"]
r.grain_size = safe_get_recipe_value(recipe_data, "grain_size")
r.max_temperature = recipe_data["max_temperature"]
r.orientation = safe_get_recipe_value(recipe_data, "orientation")
r.sample_surface_area = safe_get_recipe_value(recipe_data,
"sample_surface_area")
r.sample_thickness = safe_get_recipe_value(recipe_data,
"sample_thickness")
session.add(r)
session.commit()
from mdf_forge.forge import Forge
# You don't have to use the name "mdf" but we do for consistency.
mdf = Forge("mdf-test")
def catalysts(datasets):
return set(
map(lambda dataset: dataset["projects"]["nanomfg"]["catalyst"],
datasets))
mdf.match_field("projects.nanomfg.catalyst", "*")
rslt = mdf.search()
print(len(rslt))
print("Unique catalysts: " + str(catalysts(rslt)))
mdf.match_range("projects.nanomfg.max_temperature", 0, 1000)
res = mdf.search()
print(len(res))
@IDE : PyCharm
@Time1 : 2020-04-25 20:09:10
@Time2 : 2020/4/25 8:09 下午
@Month1 : 4月
@Month2 : 四月
"""
from mdf_forge.forge import Forge
import json
mdf = Forge()
# mdf.match_field("material.elements", "Al")
# mdf.match_field("material.elements", "Cu")
# mdf.match_field("material.elements", "Sn")
mdf.match_field("material.elements", "H")
# mdf.match_field("material.elements", "Zr")
# mdf.match_field("material.elements", "Fe")
mdf.exclude_field("material.elements", "C")
mdf.exclude_field("material.elements", "O")
# mdf.exclude_field("material.elements", "N")
# mdf.exclude_field("material.elements", "F")
# mdf.exclude_field("material.elements", "Cl")
mdf.match_field("mdf.source_name", "oqmd*")
res = mdf.search()
with open('Hcoms_oqmd.json', 'w') as f:
for i in res:
print(i['material']['composition'])
f.write(json.dumps(i))
f.write('\n')