From a812f20bf4dddfbd88c925262775ec2e45fd3909 Mon Sep 17 00:00:00 2001
From: Austin Noto-Moniz <anoto-moniz@citrine.io>
Date: Wed, 18 Sep 2024 10:45:17 -0400
Subject: [PATCH 1/4] Adjust type of ChemicalFormulaFeaturizer.powers.
The backend is opening up the type of powers to be floats. As such, this
commit will deserialize powers as a list of floats. However, to preserve
backwards compatability, the type of powers will be preserved, and a
new field (powers_float) with the list as floats is introduced. In
v4.0.0, the type of 'powers' will be changed, and 'powers_float' will be
deprecated before its removal in v5.0.0.
---
src/citrine/__version__.py | 2 +-
.../predictors/chemical_formula_featurizer.py | 23 +++++++++++++++++--
tests/informatics/test_predictors.py | 5 +++-
3 files changed, 26 insertions(+), 4 deletions(-)
diff --git a/src/citrine/__version__.py b/src/citrine/__version__.py
index 7a829927f..85197cb4a 100644
--- a/src/citrine/__version__.py
+++ b/src/citrine/__version__.py
@@ -1 +1 @@
-__version__ = "3.5.4"
+__version__ = "3.6.0"
diff --git a/src/citrine/informatics/predictors/chemical_formula_featurizer.py b/src/citrine/informatics/predictors/chemical_formula_featurizer.py
index 76273fcbc..712b893b4 100644
--- a/src/citrine/informatics/predictors/chemical_formula_featurizer.py
+++ b/src/citrine/informatics/predictors/chemical_formula_featurizer.py
@@ -1,4 +1,5 @@
-from typing import List, Optional
+from typing import List, Optional, Union
+from warnings import warn
from citrine._rest.resource import Resource
from citrine._serialization import properties
@@ -133,7 +134,7 @@ class ChemicalFormulaFeaturizer(Resource["ChemicalFormulaFeaturizer"], Predictor
input_descriptor = properties.Object(ChemicalFormulaDescriptor, 'input')
features = properties.List(properties.String, 'features')
excludes = properties.List(properties.String, 'excludes', default=[])
- powers = properties.List(properties.Integer, 'powers')
+ _powers = properties.List(properties.Float, 'powers')
typ = properties.String('type', default='ChemicalFormulaFeaturizer', deserializable=False)
@@ -152,5 +153,23 @@ def __init__(self,
self.excludes = excludes if excludes is not None else []
self.powers = powers if powers is not None else [1]
+ @property
+ def powers(self) -> List[int]:
+ """The list of powers when computing generalized weighted means of element properties."""
+ warn("The type of 'powers' will change to a list of floats in v4.0.0. To retrieve them as "
+ "floats now, use 'powers_float'.")
+ return [int(p) for p in self._powers]
+
+ @powers.setter
+ def powers(self, value: List[Union[int, float]]):
+ self._powers = value
+
+ @property
+ def powers_float(self) -> List[float]:
+ """Powers when computing generalized weighted means of element properties."""
+ warn("'powers_float' will be deprecated in v4.0.0 for 'powers', and removed in v5.0.0",
+ PendingDeprecationWarning)
+ return self._powers
+
def __str__(self):
return '<ChemicalFormulaFeaturizer {!r}>'.format(self.name)
diff --git a/tests/informatics/test_predictors.py b/tests/informatics/test_predictors.py
index 392438163..5c239f8d7 100644
--- a/tests/informatics/test_predictors.py
+++ b/tests/informatics/test_predictors.py
@@ -259,7 +259,10 @@ def test_chemical_featurizer(chemical_featurizer):
assert chemical_featurizer.input_descriptor == ChemicalFormulaDescriptor("formula")
assert chemical_featurizer.features == ["standard"]
assert chemical_featurizer.excludes == []
- assert chemical_featurizer.powers == [1, 2]
+ with pytest.warns(UserWarning):
+ assert chemical_featurizer.powers == [1, 2]
+ with pytest.warns(PendingDeprecationWarning):
+ assert chemical_featurizer.powers_float == [1.0, 2.0]
assert str(chemical_featurizer) == "<ChemicalFormulaFeaturizer 'Chemical featurizer'>"
From 7cede2d1116fade6b4c7afa5d56de9e4b176a1b1 Mon Sep 17 00:00:00 2001
From: Austin Noto-Moniz <anoto-moniz@citrine.io>
Date: Wed, 18 Sep 2024 13:28:19 -0400
Subject: [PATCH 2/4] PR changes
---
.../informatics/predictors/chemical_formula_featurizer.py | 6 +++---
tests/informatics/test_predictors.py | 8 +++++++-
2 files changed, 10 insertions(+), 4 deletions(-)
diff --git a/src/citrine/informatics/predictors/chemical_formula_featurizer.py b/src/citrine/informatics/predictors/chemical_formula_featurizer.py
index 712b893b4..7d867bd69 100644
--- a/src/citrine/informatics/predictors/chemical_formula_featurizer.py
+++ b/src/citrine/informatics/predictors/chemical_formula_featurizer.py
@@ -157,7 +157,7 @@ def __init__(self,
def powers(self) -> List[int]:
"""The list of powers when computing generalized weighted means of element properties."""
warn("The type of 'powers' will change to a list of floats in v4.0.0. To retrieve them as "
- "floats now, use 'powers_float'.")
+ "floats now, use 'powers_as_float'.")
return [int(p) for p in self._powers]
@powers.setter
@@ -165,9 +165,9 @@ def powers(self, value: List[Union[int, float]]):
self._powers = value
@property
- def powers_float(self) -> List[float]:
+ def powers_as_float(self) -> List[float]:
"""Powers when computing generalized weighted means of element properties."""
- warn("'powers_float' will be deprecated in v4.0.0 for 'powers', and removed in v5.0.0",
+ warn("'powers_as_float' will be deprecated in v4.0.0 for 'powers', and removed in v5.0.0",
PendingDeprecationWarning)
return self._powers
diff --git a/tests/informatics/test_predictors.py b/tests/informatics/test_predictors.py
index 5c239f8d7..234c7b202 100644
--- a/tests/informatics/test_predictors.py
+++ b/tests/informatics/test_predictors.py
@@ -262,7 +262,7 @@ def test_chemical_featurizer(chemical_featurizer):
with pytest.warns(UserWarning):
assert chemical_featurizer.powers == [1, 2]
with pytest.warns(PendingDeprecationWarning):
- assert chemical_featurizer.powers_float == [1.0, 2.0]
+ assert chemical_featurizer.powers_as_float == [1.0, 2.0]
assert str(chemical_featurizer) == "<ChemicalFormulaFeaturizer 'Chemical featurizer'>"
@@ -275,6 +275,12 @@ def test_chemical_featurizer(chemical_featurizer):
'powers': [1, 2],
'type': 'ChemicalFormulaFeaturizer'
}
+
+ chemical_featurizer.powers = [0.5, -1.5]
+ with pytest.warns(PendingDeprecationWarning):
+ assert chemical_featurizer.powers_as_float == [0.5, -1.5]
+ with pytest.warns(UserWarning):
+ assert chemical_featurizer.powers == [0, -1]
def test_auto_ml(auto_ml):
From 3a9a554e074dab3e06e9131bd0feb903cb09fcb3 Mon Sep 17 00:00:00 2001
From: Austin Noto-Moniz <anoto-moniz@citrine.io>
Date: Wed, 18 Sep 2024 14:12:44 -0400
Subject: [PATCH 3/4] Update test
---
tests/informatics/test_predictors.py | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/tests/informatics/test_predictors.py b/tests/informatics/test_predictors.py
index 234c7b202..0645fe4a7 100644
--- a/tests/informatics/test_predictors.py
+++ b/tests/informatics/test_predictors.py
@@ -276,9 +276,9 @@ def test_chemical_featurizer(chemical_featurizer):
'type': 'ChemicalFormulaFeaturizer'
}
- chemical_featurizer.powers = [0.5, -1.5]
+ chemical_featurizer.powers = [0.5, -1]
with pytest.warns(PendingDeprecationWarning):
- assert chemical_featurizer.powers_as_float == [0.5, -1.5]
+ assert chemical_featurizer.powers_as_float == [0.5, -1.0]
with pytest.warns(UserWarning):
assert chemical_featurizer.powers == [0, -1]
From 497ba9fbbf5938e3820c004d27b45e27cd8160b7 Mon Sep 17 00:00:00 2001
From: Austin Noto-Moniz <anoto-moniz@citrine.io>
Date: Thu, 19 Sep 2024 09:19:26 -0400
Subject: [PATCH 4/4] Add warning when truncation occurs.
---
.../informatics/predictors/chemical_formula_featurizer.py | 6 +++++-
1 file changed, 5 insertions(+), 1 deletion(-)
diff --git a/src/citrine/informatics/predictors/chemical_formula_featurizer.py b/src/citrine/informatics/predictors/chemical_formula_featurizer.py
index 7d867bd69..45213ab17 100644
--- a/src/citrine/informatics/predictors/chemical_formula_featurizer.py
+++ b/src/citrine/informatics/predictors/chemical_formula_featurizer.py
@@ -158,7 +158,11 @@ def powers(self) -> List[int]:
"""The list of powers when computing generalized weighted means of element properties."""
warn("The type of 'powers' will change to a list of floats in v4.0.0. To retrieve them as "
"floats now, use 'powers_as_float'.")
- return [int(p) for p in self._powers]
+ truncated = [int(p) for p in self._powers]
+ if truncated != self._powers:
+ diffs = [f"{x} => {y}" for x, y in zip(self._powers, truncated) if x != y]
+ warn(f"The following powers were cast to ints: {'; '.join(diffs)}.")
+ return truncated
@powers.setter
def powers(self, value: List[Union[int, float]]):