diff --git a/runschema/__init__.py b/runschema/__init__.py index 1c51edb..2016bda 100644 --- a/runschema/__init__.py +++ b/runschema/__init__.py @@ -22,12 +22,14 @@ def load_module(): from . import calculation, system, method, run # noqa + class RunSchemaEntryPoint(SchemaPackageEntryPoint): def load(self): from .run import m_package + return m_package run_schema_entry_point = RunSchemaEntryPoint( - name="RunSchema", description="Schema for the nomad run section." + name='RunSchema', description='Schema for the nomad run section.' ) diff --git a/runschema/calculation.py b/runschema/calculation.py index 63eab94..3d5a327 100644 --- a/runschema/calculation.py +++ b/runschema/calculation.py @@ -36,6 +36,7 @@ SubSection, ) from nomad.datamodel.hdf5 import HDF5Dataset +from nomad.datamodel.metainfo.annotations import H5WebAnnotation from .method import HoppingMatrix, Method from .system import AtomsGroup, System @@ -1693,7 +1694,10 @@ class Density(Volumetric): Section containing the values of the density evaluated on a uniform real-space grid. """ - m_def = Section(validate=False) + m_def = Section( + validate=False, + a_h5web=H5WebAnnotation(signal='value_hdf5', title='Charge density'), + ) value = Quantity( type=np.dtype(np.float64),