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Update hdf5 #8

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Apr 18, 2024
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6 changes: 3 additions & 3 deletions runschema/calculation.py
Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,6 @@
)
from nomad.metainfo import (
Category,
HDF5Reference,
MCategory,
MEnum,
MSection,
Expand All @@ -36,6 +35,7 @@
SectionProxy,
SubSection,
)
from nomad.datamodel.hdf5 import HDF5Dataset

from .method import HoppingMatrix, Method
from .system import AtomsGroup, System
Expand Down Expand Up @@ -1707,10 +1707,10 @@ class Density(Volumetric):
# TODO rename this to value or restructure metainfo def for densities and perhaps
# rename density_charge to charge_density if no other densities are to be added.
value_hdf5 = Quantity(
type=HDF5Reference,
type=HDF5Dataset,
shape=[],
description="""
Specifies the HDF5 file and the path to the value in the file .
Value of the charge density written on HDF5.
""",
)

Expand Down
2 changes: 1 addition & 1 deletion tests/test_runschema.py
Original file line number Diff line number Diff line change
Expand Up @@ -21,7 +21,7 @@

def test_schema():
run = runschema.run.Run()
assert run.m_def.definition_id == 'fc17fdfdcba5aef2c02835a81ed65f95f314b687'
assert run.m_def.definition_id == '3ae043b867efa8f580a5f992213c19e06f20a4e4'
run.calculation.append(runschema.calculation.Calculation())
run.method.append(runschema.method.Method())
run.system.append(runschema.system.System())
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