From c9c642bd1483caa4c9236d4f884d34e67423a35c Mon Sep 17 00:00:00 2001
From: Hampus Naesstroem <hampus.naesstroem@physik.hu-berlin.de>
Date: Tue, 19 Dec 2023 17:20:34 +0000
Subject: [PATCH] Added Possibility to Assign Dimensionless Pint Quantity to
Unitless Metainfo Quantity
This makes it possible to assign a `pint.Quantity` with `units.dimensionless == True` to a nomad metainfo quantity with no unit.
Changelog: Added
---
nomad/metainfo/metainfo.py | 11 ++++++++---
nomad/metainfo/util.py | 4 ++--
tests/metainfo/test_metainfo.py | 31 ++++++++++++++++++++++++++++++-
3 files changed, 40 insertions(+), 6 deletions(-)
diff --git a/nomad/metainfo/metainfo.py b/nomad/metainfo/metainfo.py
index ca1da3adfc..68c034e334 100644
--- a/nomad/metainfo/metainfo.py
+++ b/nomad/metainfo/metainfo.py
@@ -3551,12 +3551,17 @@ class PrimitiveQuantity(Quantity):
# versa is not allowed for primitive types.
if isinstance(value, pint.Quantity):
if self.unit is None:
- raise TypeError(f'The quantity {self} does not have a unit, but value {value} has.')
- if self.type in MTypes.int:
+ if value.units.dimensionless:
+ value = value.magnitude
+ else:
+ raise TypeError(
+ f'The quantity {self} does not have a unit, but value {value} has.')
+ elif self.type in MTypes.int:
raise TypeError(
f'Cannot save data with unit conversion into the quantity {self} '
'with integer data type due to possible precision loss.')
- value = value.to(self.unit).magnitude
+ else:
+ value = value.to(self.unit).magnitude
if self._list:
if not isinstance(value, list):
diff --git a/nomad/metainfo/util.py b/nomad/metainfo/util.py
index 27cbd71228..4a005fe5d6 100644
--- a/nomad/metainfo/util.py
+++ b/nomad/metainfo/util.py
@@ -701,13 +701,13 @@ def to_numpy(np_type, shape: list, unit: Optional[pint.Unit], definition, value:
# the stored unit would not be serialized
flexible_unit = getattr(definition, 'flexible_unit', False)
- if not flexible_unit and unit is None:
+ if not flexible_unit and not value.units.dimensionless and unit is None:
raise TypeError(f'The quantity {definition} does not have a unit, but value {value} does.')
if type(value.magnitude) == np.ndarray and np_type != value.dtype:
value = value.astype(np_type)
- if not flexible_unit:
+ if not flexible_unit and not value.units.dimensionless:
value = value.to(unit).magnitude
else:
value = value.magnitude
diff --git a/tests/metainfo/test_metainfo.py b/tests/metainfo/test_metainfo.py
index bc95914a1e..88ce353075 100644
--- a/tests/metainfo/test_metainfo.py
+++ b/tests/metainfo/test_metainfo.py
@@ -27,7 +27,7 @@ import pint.quantity
from nomad.metainfo.metainfo import (
MSection, MCategory, Section, Quantity, SubSection, Definition, Package, DeriveError,
MetainfoError, Environment, Annotation, AnnotationModel, SectionAnnotation, Context,
- DefinitionAnnotation, derived)
+ DefinitionAnnotation, derived, MTypes)
from nomad.metainfo.example import Run, VaspRun, System, SystemHash, Parsing, SCC, m_package as example_package
from nomad import utils
from nomad.units import ureg
@@ -592,6 +592,35 @@ class TestM1:
assert system.atom_positions.units == ureg.meter
assert system.atom_positions[0][0] < 0.1 * ureg.meter
+ @pytest.mark.parametrize('dtype', MTypes.num)
+ @pytest.mark.parametrize('shape', [None, [1, 2]])
+ def test_setting_with_dimensionless_unit(self, dtype, shape):
+ if dtype not in MTypes.numpy:
+ shape = None
+ class TestSection(MSection):
+ test_quantity = Quantity(type=dtype, shape=shape)
+
+ test_section = TestSection()
+ if dtype in MTypes.int:
+ value = 42
+ elif dtype in MTypes.float:
+ value = 3.14
+ elif dtype in MTypes.complex:
+ value = 1+2j
+ else:
+ raise Exception('Unsupported type')
+ if shape:
+ value = np.full(shape, value, dtype=dtype)
+ test_section.test_quantity = value * ureg.dimensionless
+ if shape:
+ assert np.all(test_section.test_quantity == value)
+ elif dtype == np.float16:
+ assert test_section.test_quantity == pytest.approx(value, 1e-2)
+ elif dtype == np.float32:
+ assert test_section.test_quantity == pytest.approx(value, 1e-7)
+ else:
+ assert test_section.test_quantity == value
+
def test_synonym(self):
system = System()
system.lattice_vectors = [[1.2e-10, 0, 0], [0, 1.2e-10, 0], [0, 0, 1.2e-10]]
--
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