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Merge branch 'maggma_integration' into main
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@munrojm
munrojm committed Jun 14, 2021
2 parents c816053 + cafbc1d commit eda5842
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147 changes: 92 additions & 55 deletions app.py
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@@ -1,5 +1,6 @@
import os
from monty.serialization import loadfn

from mp_api.core.api import MAPI
from mp_api.core.settings import MAPISettings

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

Expand All @@ -257,7 +258,7 @@
index=s3_bs_index,
bucket="mp-bandstructures",
compress=True,
key="fs_id",
key="task_id",
searchable_fields=["task_id", "fs_id"],
)

Expand All @@ -272,7 +273,7 @@
s3_chgcar_index = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_core",
key="fs_id",
key="task_id",
collection_name="atomate_chgcar_fs_index",
)

Expand All @@ -281,14 +282,14 @@
bucket="mp-volumetric",
sub_dir="atomate_chgcar_fs/",
compress=True,
key="fs_id",
key="task_id",
searchable_fields=["task_id", "fs_id"],
)

mpcomplete_store = MongoURIStore(
uri=f"mongodb+srv://{db_uri}",
database="mp_consumers",
key="snl_id",
key="submission_id",
collection_name="mpcomplete",
)

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consumer_settings_store = loadfn(consumer_settings_store_json)

# Materials
from mp_api.routes.materials.resources import materials_resource
from mp_api.routes.materials.resources import (
materials_resource,
find_structure_resource,
formula_autocomplete_resource,
)

resources.update(
{"materials": materials_resource(materials_store, formula_autocomplete_store)}
{
"materials": [
find_structure_resource(materials_store),
formula_autocomplete_resource(formula_autocomplete_store),
materials_resource(materials_store),
]
}
)

# Tasks
from mp_api.routes.tasks.resources import task_resource

resources.update({"tasks": task_resource(task_store)})
# resources.update({"find_structure": find_structure_resource(materials_store)})

# Task Deprecation
from mp_api.routes.tasks.resources import task_deprecation_resource

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

# Trajectory
from mp_api.routes.tasks.resources import trajectory_resource
# Tasks
from mp_api.routes.tasks.resources import (
task_resource,
trajectory_resource,
task_deprecation_resource,
)

resources.update({"trajectory": trajectory_resource(task_store)})
resources.update(
{
"tasks": [
trajectory_resource(task_store),
task_deprecation_resource(materials_store),
task_resource(task_store),
]
}
)

# Thermo
from mp_api.routes.thermo.resources import thermo_resource

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

# Dielectric
from mp_api.routes.dielectric.resources import dielectric_resource

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

# Magnetism
from mp_api.routes.magnetism.resources import magnetism_resource

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

# Piezoelectric
from mp_api.routes.piezo.resources import piezo_resource

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

# Phonon
from mp_api.routes.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)})
resources.update(
{
"phonon": [
phonon_img_resource(phonon_img_store),
phonon_bs_resource(phonon_bs_store),
]
}
)

# EOS
from mp_api.routes.eos.resources import eos_resource

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

# Similarity
from mp_api.routes.similarity.resources import similarity_resource

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

# XAS
from mp_api.routes.xas.resources import xas_resource

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

# Grain Boundaries
from mp_api.routes.grain_boundary.resources import gb_resource

resources.update({"grain_boundary": gb_resource(gb_store)})
resources.update({"grain_boundary": [gb_resource(gb_store)]})

# Fermi Surface
from mp_api.routes.fermi.resources import fermi_resource

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

# Elasticity
from mp_api.routes.elasticity.resources import elasticity_resource

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

# DOIs
from mp_api.routes.dois.resources import dois_resource

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

# Substrates
from mp_api.routes.substrates.resources import substrates_resource

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

# Surface Properties
from mp_api.routes.surface_properties.resources import surface_props_resource

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

# Wulff
from mp_api.routes.wulff.resources import wulff_resource

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

# Robocrystallographer
from mp_api.routes.robocrys.resources import robo_resource
from mp_api.routes.robocrys.resources import robo_resource, robo_search_resource

resources.update({"robocrys": robo_resource(robo_store)})
resources.update(
{"robocrys": [robo_search_resource(robo_store), robo_resource(robo_store)]}
)

# Synthesis
from mp_api.routes.synthesis.resources import synth_resource
from mp_api.routes.synthesis.resources import synth_resource, synth_search_resource

resources.update({"synthesis": synth_resource(synth_store)})
resources.update(
{"synthesis": [synth_resource(synth_store), synth_search_resource(synth_store)]}
)

# Electrodes
from mp_api.routes.electrodes.resources import insertion_electrodes_resource

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

# Molecules
from mp_api.routes.molecules.resources import molecules_resource

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

# Charge Density
from mp_api.routes.charge_density.resources import charge_density_resource

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

# Search
from mp_api.routes.search.resources import search_resource
from mp_api.routes.search.resources import search_resource, search_stats_resource

resources.update({"search": search_resource(search_store)})
resources.update(
{"search": [search_stats_resource(search_store), search_resource(search_store)]}
)

# Electronic Structure
from mp_api.routes.electronic_structure.resources import (
dos_obj_resource,
es_resource,
bs_resource,
bs_obj_resource,
dos_resource,
dos_obj_resource,
)

resources.update({"electronic_structure": es_resource(es_store)})
resources.update({"bandstructure": bs_resource(es_store, s3_bs)})
resources.update({"dos": dos_resource(es_store, s3_dos)})

resources.update(
{
"electronic_structure": [
bs_resource(es_store),
dos_resource(es_store),
es_resource(es_store),
bs_obj_resource(s3_bs),
dos_obj_resource(s3_dos),
]
}
)
# MPComplete
from mp_api.routes.mpcomplete.resources import mpcomplete_resource

resources.update({"mpcomplete": mpcomplete_resource(mpcomplete_store)})
resources.update({"mpcomplete": [mpcomplete_resource(mpcomplete_store)]})

# Consumers
from mp_api.routes._consumer.resources import (
set_settings_resource,
get_settings_resource,
)
from mp_api.routes._consumer.resources import settings_resource

resources.update({"user_settings": get_settings_resource(consumer_settings_store)})
resources.update({"user_settings/set": set_settings_resource(consumer_settings_store)})
resources.update({"user_settings": [settings_resource(consumer_settings_store)]})


api = MAPI(resources=resources, debug=debug)
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4 changes: 2 additions & 2 deletions requirements.txt
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pydantic==1.8.2
pymatgen==2022.0.8
typing-extensions==3.10.0.0
maggma==0.28.0
maggma==0.29.0
requests==2.25.1
monty==2021.5.9
emmet-core @ git+https://github.com/materialsproject/emmet#subdirectory=emmet-core
emmet-core==0.2.2
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