diff --git a/nomad/metainfo/encyclopedia.py b/nomad/metainfo/encyclopedia.py
index ffe297d16d4f7588fc74d385e4e4aa84bb00c4f2..74de781fe4623a525a7c16af6b18db86899e7ea7 100644
--- a/nomad/metainfo/encyclopedia.py
+++ b/nomad/metainfo/encyclopedia.py
@@ -235,8 +235,8 @@ class Material(MSection):
a_flask=dict(skip_none=True),
a_elastic=dict(type=InnerDoc),
description="""
- Section for storing the data that links an Encyclopedia entry into a
- specific material.
+ Contains an overview of the type of material that was detected in this
+ entry.
"""
)
material_type = Quantity(
@@ -294,11 +294,12 @@ class Method(MSection):
a_flask=dict(skip_none=True),
a_elastic=dict(type=InnerDoc),
description="""
- Section for storing Encyclopedia-specific method information.
+ Contains an overview of the methodology that was detected in this
+ entry.
"""
)
method_type = Quantity(
- type=MEnum("DFT", "GW", "unavailable", DFTU="DFT+U", ),
+ type=MEnum("DFT", "GW", "unavailable", DFTU="DFT+U"),
description="""
Generic name for the used methodology.
"""
@@ -309,18 +310,6 @@ class Method(MSection):
Basic type of the used basis set.
"""
)
- code_name = Quantity(
- type=str,
- description="""
- Name of the code used to perform the calculation.
- """
- )
- code_version = Quantity(
- type=str,
- description="""
- Version of the code used for the calculation.
- """
- )
core_electron_treatment = Quantity(
type=MEnum("full all electron", "all electron frozen core", "pseudopotential", "unavailable"),
description="""
@@ -397,7 +386,8 @@ class Calculation(MSection):
a_flask=dict(skip_none=True),
a_elastic=dict(type=InnerDoc),
description="""
- Section for storing Encyclopedia-specific calculation information.
+ Contains an overview of the type of calculation that was detected in
+ this entry.
"""
)
calculation_type = Quantity(
@@ -616,8 +606,8 @@ class Properties(MSection):
a_flask=dict(skip_none=True),
a_elastic=dict(type=InnerDoc),
description="""
- Section for storing all calculation-specific physical quantities that
- are used by the NOMAD Encyclopedia.
+ Contains derived physical properties that are specific to the NOMAD
+ Encyclopedia.
"""
)
atomic_density = Quantity(
@@ -631,14 +621,13 @@ class Properties(MSection):
type=float,
unit=units.kg / units.m**3,
description="""
- Mass density of the material based on the structural information.
+ Mass density of the material.
"""
)
energies = Quantity(
type=str,
description="""
- Code dependent energy values in the JSON format, corrected to be per
- formula unit.
+ Code dependent energy values, corrected to be per formula unit.
"""
)
electronic_band_structure = SubSection(sub_section=ElectronicBandStructure.m_def, repeats=False)
diff --git a/nomad/normalizing/encyclopedia.py b/nomad/normalizing/encyclopedia.py
index 75a1a99eb5d9ef81cfdc222d78cf78359b94d803..e851cf302a50242b6f7dba67a1d57448b30aa402 100644
--- a/nomad/normalizing/encyclopedia.py
+++ b/nomad/normalizing/encyclopedia.py
@@ -1031,12 +1031,6 @@ class MethodNormalizer():
self.backend = backend
self.logger = logger
- def code_name(self, method: Method) -> None:
- method.code_name = self.backend["program_name"]
-
- def code_version(self, method: Method) -> None:
- method.code_version = self.backend["program_version"]
-
def method_hash(self, method: Method, settings_basis_set: RestrictedDict, repr_method: Section):
method_dict = RestrictedDict(
mandatory_keys=[
@@ -1045,7 +1039,7 @@ class MethodNormalizer():
],
forbidden_values=[None]
)
- method_dict['program_name'] = method.code_name
+ method_dict['program_name'] = self.backend["program_name"]
# The subclasses may define their own method properties that are to be
# included here.
@@ -1108,8 +1102,8 @@ class MethodNormalizer():
param_dict['upload_id'] = self.backend["section_entry_info"][0]["upload_id"]
# The same code and functional type is required
- param_dict['program_name'] = method.code_name
- param_dict['program_version'] = method.code_version
+ param_dict['program_name'] = self.backend["program_name"]
+ param_dict['program_version'] = self.backend["program_version"]
# Get a string representation of the geometry. It is included as the
# geometry should remain the same during parameter variation. By simply
@@ -1163,36 +1157,9 @@ class MethodDFTNormalizer(MethodNormalizer):
"""A base class that is used for processing method related information
in the Encylopedia.
"""
- def basis_set_type(self, method: Method) -> None:
- """Type of basis set used by the code"""
- basis_set_type = config.services.unavailable_value
- archive_basis_set = self.backend["program_basis_set_type"]
- # TODO: this translation should not be necessary if parsers did their
- # work correctly (using the metainfo doc as reference) until then we
- # keep this mapping.
- basis_set_type_ambiguity = {
- "numeric AOs": "Numeric AOs",
- "gaussians": "Gaussians",
- "plane waves": "Plane waves",
- "plane_waves": "Plane waves",
- "real-space grid": "Real-space grid"
- }
- if archive_basis_set in basis_set_type_ambiguity:
- self.logger.info(
- "Basis set type '{}' does not correspond to valid options in "
- "metainfo documentation and was corrected."
- .format(basis_set_type)
- )
- archive_basis_set = basis_set_type_ambiguity[archive_basis_set]
-
- if archive_basis_set is not None:
- basis_set_type = archive_basis_set
-
- method.basis_set_type = basis_set_type
-
def core_electron_treatment(self, method: Method) -> None:
treatment = config.services.unavailable_value
- code_name = method.code_name
+ code_name = self.backend["program_name"]
if code_name is not None:
core_electron_treatments = {
'VASP': 'pseudopotential',
@@ -1267,22 +1234,6 @@ class MethodDFTNormalizer(MethodNormalizer):
short_name = self.create_xc_functional_shortname(long_name)
method.functional_type = short_name
- def smearing_kind(self, method: Method, representative_method: Section) -> None:
- try:
- smearing_kind = representative_method['smearing_kind']
- except KeyError:
- pass
- else:
- method.smearing_kind = smearing_kind
-
- def smearing_parameter(self, method: Method, representative_method) -> None:
- try:
- smearing_width = representative_method['smearing_width']
- except KeyError:
- pass
- else:
- method.smearing_parameter = smearing_width
-
def method_hash_dict(self, method: Method, settings_basis_set: RestrictedDict, repr_method: Section) -> RestrictedDict:
# Extend by DFT settings.
hash_dict = RestrictedDict(
@@ -1293,7 +1244,7 @@ class MethodDFTNormalizer(MethodNormalizer):
),
optional_keys=(
"smearing_kind",
- "smearing_parameter",
+ "smearing_width",
"number_of_eigenvalues_kpoints",
),
forbidden_values=[None]
@@ -1309,11 +1260,13 @@ class MethodDFTNormalizer(MethodNormalizer):
# _reducible_ k-point-mesh:
# - grid dimensions (e.g. [ 4, 4, 8 ])
# - or list of reducible k-points
- if method.smearing_kind is not None:
- hash_dict['smearing_kind'] = method.smearing_kind
- if method.smearing_parameter is not None:
- smearing_parameter = '%.4f' % (method.smearing_parameter * J_to_Ry)
- hash_dict['smearing_parameter'] = smearing_parameter
+ smearing_kind = repr_method.get('smearing_kind')
+ if smearing_kind is not None:
+ hash_dict['smearing_kind'] = smearing_kind
+ smearing_width = repr_method.get('smearing_width')
+ if smearing_width is not None:
+ smearing_width = '%.4f' % (smearing_width * J_to_Ry)
+ hash_dict['smearing_width'] = smearing_width
try:
scc = self.backend[s_scc][-1]
eigenvalues = scc['eigenvalues']
@@ -1427,14 +1380,9 @@ class MethodDFTNormalizer(MethodNormalizer):
settings_basis_set = get_basis_set_settings(context, self.backend, self.logger)
# Fill metainfo
- self.basis_set_type(method)
- self.code_name(method)
- self.code_version(method)
self.core_electron_treatment(method)
self.functional_long_name(method, repr_method)
self.functional_type(method)
- self.smearing_kind(method, repr_method)
- self.smearing_parameter(method, repr_method)
self.method_hash(method, settings_basis_set, repr_method)
self.group_eos_hash(method, material, repr_method)
self.group_parametervariation_hash(method, settings_basis_set, repr_system, repr_method)
@@ -1470,8 +1418,6 @@ class MethodGWNormalizer(MethodDFTNormalizer):
method = sec_enc.method
# Fill metainfo
- self.code_name(method)
- self.code_version(method)
self.functional_type(method)
self.gw_type(method, context.representative_method)
self.gw_starting_point(method, repr_method)
diff --git a/tests/normalizing/test_encyclopedia.py b/tests/normalizing/test_encyclopedia.py
index 6a8533369e7318df3cd18671497f97c40f66b083..44b04673bd2239894ee6205525785cfa7518d335 100644
--- a/tests/normalizing/test_encyclopedia.py
+++ b/tests/normalizing/test_encyclopedia.py
@@ -461,18 +461,13 @@ def test_2d_structure_structure_at_cell_boundary():
def test_method_dft_metainfo(single_point):
enc = single_point.get_mi2_section(Encyclopedia.m_def)
- assert enc.method.basis_set_type == "Numeric AOs"
assert enc.method.core_electron_treatment == "full all electron"
- assert enc.method.code_name == "FHI-aims"
- assert enc.method.code_version == "010314"
assert enc.method.functional_long_name == "GGA_C_PBE+GGA_X_PBE"
assert enc.method.functional_type == "GGA"
def test_method_gw_metainfo(gw):
enc = gw.get_mi2_section(Encyclopedia.m_def)
- assert enc.method.code_name == "FHI-aims"
- assert enc.method.code_version == "180607"
assert enc.method.gw_type == "G0W0"
assert enc.method.gw_starting_point == "GGA_C_PBE+0.75*GGA_X_PBE+0.25*HF_X"