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Bump pydantic from 1.7.3 to 1.10.2 #260

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Bump pydantic from 1.7.3 to 1.10.2 #260

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ccfa1a6
WIP Electrode API
jmmshn Dec 2, 2020
3c6dfc5
Merge remote-tracking branch 'materialsproject/master'
jmmshn Dec 2, 2020
75eeaa5
electrodes, app, req
jmmshn Dec 14, 2020
eca38f3
working electrode doc with new builder
jmmshn Dec 17, 2020
5254a45
Merge remote-tracking branch 'materialsproject/master'
jmmshn Jan 13, 2021
7d4b60a
Bump pydantic from 1.7.3 to 1.10.2
dependabot[bot] Sep 12, 2022
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218 changes: 53 additions & 165 deletions app.py
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Original file line number Diff line number Diff line change
@@ -1,6 +1,34 @@
import os
from monty.serialization import loadfn
from mp_api.core.api import MAPI
from mp_api.materials.resources import materials_resource
from mp_api.tasks.resources import task_resource
from mp_api.tasks.resources import task_deprecation_resource
from mp_api.tasks.resources import trajectory_resource
from mp_api.thermo.resources import thermo_resource
from mp_api.dielectric.resources import dielectric_resource
from mp_api.magnetism.resources import magnetism_resource
from mp_api.piezo.resources import piezo_resource
from mp_api.phonon.resources import phonon_bs_resource, phonon_img_resource
from mp_api.eos.resources import eos_resource
from mp_api.similarity.resources import similarity_resource
from mp_api.xas.resources import xas_resource
from mp_api.gb.resources import gb_resource
from mp_api.fermi.resources import fermi_resource
from mp_api.elasticity.resources import elasticity_resource
from mp_api.dois.resources import dois_resource
from mp_api.substrates.resources import substrates_resource
from mp_api.surface_properties.resources import surface_props_resource
from mp_api.wulff.resources import wulff_resource
from mp_api.robocrys.resources import robo_resource
from mp_api.synthesis.resources import synth_resource
from mp_api.electrodes.resources import insertion_electrodes_resource
from mp_api.molecules.resources import molecules_resource
from mp_api.charge_density.resources import charge_density_resource
from mp_api.search.resources import search_resource
from mp_api.bandstructure.resources import bs_resource
from mp_api.dos.resources import dos_resource


resources = {}

Expand Down Expand Up @@ -71,179 +99,93 @@
)

thermo_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name=f"thermo_{db_version}",
uri=db_uri, key="task_id", collection_name=f"thermo_{db_version}",
)

dielectric_piezo_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="dielectric",
uri=db_uri, key="task_id", collection_name="dielectric",
)

magnetism_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="magnetism",
uri=db_uri, key="task_id", collection_name="magnetism",
)

phonon_bs_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="phonon_bs",
uri=db_uri, key="task_id", collection_name="phonon_bs",
)

phonon_img_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="phonon_img",
uri=db_uri, key="task_id", collection_name="phonon_img",
)

eos_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="eos",
)
eos_store = MongoURIStore(uri=db_uri, key="task_id", collection_name="eos",)

similarity_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="similarity",
uri=db_uri, key="task_id", collection_name="similarity",
)

xas_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="xas_id",
collection_name="xas",
)
xas_store = MongoURIStore(uri=db_uri, key="xas_id", collection_name="xas",)

gb_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="grain_boundaries",
uri=db_uri, key="task_id", collection_name="grain_boundaries",
)

fermi_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="fermi_surface",
uri=db_uri, key="task_id", collection_name="fermi_surface",
)

elasticity_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="elasticity",
uri=db_uri, key="task_id", collection_name="elasticity",
)

doi_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="dois",
)
doi_store = MongoURIStore(uri=db_uri, key="task_id", collection_name="dois",)

substrates_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="film_id",
collection_name="substrates",
uri=db_uri, key="film_id", collection_name="substrates",
)

surface_props_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="surface_properties",
uri=db_uri, key="task_id", collection_name="surface_properties",
)

wulff_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="wulff",
)
wulff_store = MongoURIStore(uri=db_uri, key="task_id", collection_name="wulff",)

robo_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="robocrys",
)
robo_store = MongoURIStore(uri=db_uri, key="task_id", collection_name="robocrys",)

synth_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="_id",
collection_name="synth_descriptions",
uri=db_uri, key="_id", collection_name="synth_descriptions",
)

insertion_electrodes_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="battery_id",
collection_name="insertion_electrodes",
uri=db_uri, key="task_id", collection_name="insertion_electrodes",
)

molecules_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="molecules",
uri=db_uri, key="task_id", collection_name="molecules",
)

search_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="search",
)
search_store = MongoURIStore(uri=db_uri, key="task_id", collection_name="search",)

bs_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="bandstructure",
uri=db_uri, key="task_id", collection_name="bandstructure",
)

s3_bs_index = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="s3_bandstructure_index",
uri=db_uri, key="task_id", collection_name="s3_bandstructure_index",
)

dos_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="dos",
)
dos_store = MongoURIStore(uri=db_uri, key="task_id", collection_name="dos",)

s3_dos_index = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="task_id",
collection_name="s3_dos_index",
uri=db_uri, key="task_id", collection_name="s3_dos_index",
)

s3_bs = S3Store(index=s3_bs_index, bucket="mp-bandstructures", compress=True)

s3_dos = S3Store(index=s3_dos_index, bucket="mp-dos", compress=True)

s3_chgcar_index = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
uri=db_uri,
database="mp_core",
key="fs_id",
collection_name="atomate_chgcar_fs_index",
Expand Down Expand Up @@ -294,141 +236,87 @@
s3_chgcar = loadfn(s3_chgcar_json)

# Materials
from mp_api.materials.resources import materials_resource

resources.update({"materials": materials_resource(materials_store)})

# Tasks
from mp_api.tasks.resources import task_resource

resources.update({"tasks": task_resource(task_store)})

# Task Deprecation
from mp_api.tasks.resources import task_deprecation_resource

resources.update({"deprecation": task_deprecation_resource(materials_store)})

# Trajectory
from mp_api.tasks.resources import trajectory_resource

resources.update({"trajectory": trajectory_resource(task_store)})

# Thermo
from mp_api.thermo.resources import thermo_resource

resources.update({"thermo": thermo_resource(thermo_store)})

# Dielectric
from mp_api.dielectric.resources import dielectric_resource

resources.update({"dielectric": dielectric_resource(dielectric_piezo_store)})

# Magnetism
from mp_api.magnetism.resources import magnetism_resource

resources.update({"magnetism": magnetism_resource(magnetism_store)})

# Piezoelectric
from mp_api.piezo.resources import piezo_resource

resources.update({"piezoelectric": piezo_resource(dielectric_piezo_store)})

# Phonon
from mp_api.phonon.resources import phonon_bs_resource, phonon_img_resource

resources.update({"phonon": phonon_bs_resource(phonon_bs_store)})
resources.update({"phonon_img": phonon_img_resource(phonon_img_store)})

# EOS
from mp_api.eos.resources import eos_resource

resources.update({"eos": eos_resource(eos_store)})

# Similarity
from mp_api.similarity.resources import similarity_resource

resources.update({"similarity": similarity_resource(similarity_store)})

# XAS
from mp_api.xas.resources import xas_resource

resources.update({"xas": xas_resource(xas_store)})

# Grain Boundaries
from mp_api.gb.resources import gb_resource

resources.update({"gb": gb_resource(gb_store)})

# Fermi Surface
from mp_api.fermi.resources import fermi_resource

resources.update({"fermi": fermi_resource(fermi_store)})

# Elasticity
from mp_api.elasticity.resources import elasticity_resource

resources.update({"elasticity": elasticity_resource(elasticity_store)})

# DOIs
from mp_api.dois.resources import dois_resource

resources.update({"doi": dois_resource(doi_store)})

# Substrates
from mp_api.substrates.resources import substrates_resource

resources.update({"substrates": substrates_resource(substrates_store)})

# Surface Properties
from mp_api.surface_properties.resources import surface_props_resource

resources.update({"surface_properties": surface_props_resource(surface_props_store)})

# Wulff
from mp_api.wulff.resources import wulff_resource

resources.update({"wulff": wulff_resource(wulff_store)})

# Robocrystallographer
from mp_api.robocrys.resources import robo_resource

resources.update({"robocrys": robo_resource(robo_store)})

# Synthesis
from mp_api.synthesis.resources import synth_resource

resources.update({"synthesis": synth_resource(synth_store)})

# Electrodes
from mp_api.electrodes.resources import insertion_electrodes_resource

resources.update(
{"insertion_electrodes": insertion_electrodes_resource(insertion_electrodes_store)}
)

# Molecules
from mp_api.molecules.resources import molecules_resource

resources.update({"molecules": molecules_resource(molecules_store)})

# Charge Density
from mp_api.charge_density.resources import charge_density_resource

resources.update({"charge_density": charge_density_resource(s3_chgcar)})

# Search
from mp_api.search.resources import search_resource

resources.update({"search": search_resource(search_store)})

# Band Structure
from mp_api.bandstructure.resources import bs_resource

resources.update({"bs": bs_resource(bs_store, s3_bs)})

# DOS
from mp_api.dos.resources import dos_resource

resources.update({"dos": dos_resource(dos_store, s3_dos)})

api = MAPI(resources=resources)
Expand Down
2 changes: 1 addition & 1 deletion requirements.txt
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
pydantic==1.7.3
pydantic==1.10.2
pymatgen>=2020.9.14
typing-extensions==3.7.4.3
maggma==0.25.0
Expand Down
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