Add tests for constants and sequence utilities

tests/__init__.py

@@ -0,0 +1 @@
+"""Test suite package for pyunitwizard."""

tests/helpers.py

@@ -0,0 +1,51 @@
+from contextlib import contextmanager
+
+import pyunitwizard as puw
+
+
+@contextmanager
+def loaded_libraries(libraries):
+    """
+    Context manager to temporarily load the requested libraries for a test case.
+
+    Parameters
+    ----------
+    libraries : list of str
+        List of library names to load temporarily for the duration of the context.
+
+    Behavior
+    --------
+    - Saves the current loaded libraries, default form, and default parser.
+    - Resets the configuration and loads the specified libraries.
+    - After the context, restores the previous configuration.
+    - If no previous libraries were loaded, attempts to load a default set
+      ('pint', 'openmm.unit', 'unyt'), ignoring failures.
+
+    Exceptions
+    ----------
+    - Any exception raised by `puw.configure.load_library` when loading the requested libraries
+      will propagate unless caught internally.
+    - Exceptions when loading default libraries after the context are caught and ignored.
+    """
+    previous_libraries = list(puw.configure.get_libraries_loaded())
+    previous_default_form = puw.configure.get_default_form()
+    previous_default_parser = puw.configure.get_default_parser()
+
+    puw.configure.reset()
+    puw.configure.load_library(libraries)
+    try:
+        yield
+    finally:
+        puw.configure.reset()
+        if previous_libraries:
+            puw.configure.load_library(previous_libraries)
+        else:
+            for library in ['pint', 'openmm.unit', 'unyt']:
+                try:
+                    puw.configure.load_library(library)
+                except (ImportError, ModuleNotFoundError):
+                    continue
+        if previous_default_form is not None:
+            puw.configure.set_default_form(previous_default_form)
+        if previous_default_parser is not None:
+            puw.configure.set_default_parser(previous_default_parser)

tests/test_constants.py

@@ -0,0 +1,70 @@
+import pyunitwizard as puw
+import pytest
+
+
+@pytest.fixture(autouse=True)
+def configure_pint():
+    loaded_libraries = list(puw.configure.get_libraries_loaded())
+    default_form = puw.configure.get_default_form()
+    default_parser = puw.configure.get_default_parser()
+    standard_units = list(puw.configure.get_standard_units().keys())
+
+    puw.configure.reset()
+    puw.configure.load_library('pint')
+    puw.configure.set_standard_units(['nm', 'ps', 'kcal', 'mole'])
+
+    yield
+
+    puw.configure.reset()
+
+    if loaded_libraries:
+        puw.configure.load_library(loaded_libraries)
+
+    if standard_units:
+        puw.configure.set_standard_units(standard_units)
+
+    if default_form is not None:
+        puw.configure.set_default_form(default_form)
+
+    if default_parser is not None:
+        puw.configure.set_default_parser(default_parser)
+
+
+@pytest.fixture
+def constants_module(monkeypatch):
+    from pyunitwizard.constants import constants as const_mod
+
+    monkeypatch.setattr(const_mod, 'quantity', puw.quantity, raising=False)
+    monkeypatch.setattr(const_mod, 'convert', puw.convert, raising=False)
+
+    return const_mod
+
+
+def test_get_constant_synonym_and_conversion(constants_module):
+    universal = constants_module.get_constant('R', to_unit='kJ/(mole*kelvin)')
+    value, unit = puw.get_value_and_unit(universal, to_form='string')
+
+    assert value == pytest.approx(0.00813446, rel=1e-6)
+    assert unit == 'kilojoule / kelvin / mole'
+
+
+def test_get_constant_standardized_string_form(constants_module):
+    raw = constants_module.get_constant('Avogadro')
+    standardized = constants_module.get_constant('NA', standardized=True)
+
+    assert puw.are_equal(standardized, puw.standardize(raw))
+
+    string_form = constants_module.get_constant('NA', to_form='string')
+    assert string_form == '6.02214076e+23 / mole'
+
+
+def test_get_constant_unknown_raises(constants_module):
+    with pytest.raises(ValueError):
+        constants_module.get_constant('Unknown constant')
+
+
+def test_show_constants_lists_synonyms(constants_module):
+    registry = constants_module.show_constants()
+
+    assert ('Avogadro', 'NA') in registry
+    assert registry[('Universal gas', 'R', 'Molar gas')] == '8.13446261815324 J/(kelvin*mole)'

tests/test_parse.py

@@ -2,6 +2,9 @@
 import numpy as np
 import pyunitwizard as puw
 
+from .helpers import loaded_libraries
+
+
 def test_parse_with_pint_scalar():
 
     quantity = _parse_with_pint("5 meters")
@@ -48,39 +51,42 @@ def test_parse_to_string():
 
 def test_parse_to_openmm_scalar():
 
-    quantity = parse("5 meters", to_form="openmm.unit")
-    assert quantity._value == 5
-    assert str(quantity.unit) == "meter"
+    with loaded_libraries(['pint', 'openmm.unit']):
+        quantity = parse("5 meters", to_form="openmm.unit")
+        assert quantity._value == 5
+        assert str(quantity.unit) == "meter"
 
 def test_parse_to_openmm_array():
 
-    quantity = parse("[2, 5, 7] joules", to_form="openmm.unit")
-    assert np.allclose(quantity._value, np.array([2, 5, 7]))
-    assert str(quantity.unit) == "joule"
+    with loaded_libraries(['pint', 'openmm.unit']):
+        quantity = parse("[2, 5, 7] joules", to_form="openmm.unit")
+        assert np.allclose(quantity._value, np.array([2, 5, 7]))
+        assert str(quantity.unit) == "joule"
 
-    quantity = parse("(3, 2, 1) meters", to_form="openmm.unit")
-    assert np.allclose(quantity._value, np.array([3, 2, 1]))
-    assert str(quantity.unit) == "meter"
+        quantity = parse("(3, 2, 1) meters", to_form="openmm.unit")
+        assert np.allclose(quantity._value, np.array([3, 2, 1]))
+        assert str(quantity.unit) == "meter"
 
-    quantity = parse("[[2, 5, 7], [7, 8, 9]] joules", to_form="openmm.unit")
-    assert np.allclose(quantity._value, np.array([[2, 5, 7], [7, 8, 9]]))
-    assert str(quantity.unit) == "joule"
+        quantity = parse("[[2, 5, 7], [7, 8, 9]] joules", to_form="openmm.unit")
+        assert np.allclose(quantity._value, np.array([[2, 5, 7], [7, 8, 9]]))
+        assert str(quantity.unit) == "joule"
 
 
 def test_parse_to_unyt():
 
-    quantity = parse("5 meters", to_form="unyt")
-    assert quantity.value == 5
-    assert str(quantity.units) == "m"
+    with loaded_libraries(['pint', 'unyt']):
+        quantity = parse("5 meters", to_form="unyt")
+        assert quantity.value == 5
+        assert str(quantity.units) == "m"
 
-    quantity = parse("[2, 5, 7] joules", to_form="unyt")
-    assert np.allclose(quantity.value, np.array([2, 5, 7]))
-    assert str(quantity.units) == "J"
+        quantity = parse("[2, 5, 7] joules", to_form="unyt")
+        assert np.allclose(quantity.value, np.array([2, 5, 7]))
+        assert str(quantity.units) == "J"
 
-    quantity = parse("(3, 2, 1) meters", to_form="unyt")
-    assert np.allclose(quantity.value, np.array([3, 2, 1]))
-    assert str(quantity.units) == "m"
+        quantity = parse("(3, 2, 1) meters", to_form="unyt")
+        assert np.allclose(quantity.value, np.array([3, 2, 1]))
+        assert str(quantity.units) == "m"
 
-    quantity = parse("[[2, 5, 7], [7, 8, 9]] joules", to_form="unyt")
-    assert np.allclose(quantity.value, np.array([[2, 5, 7], [7, 8, 9]]))
-    assert str(quantity.units) == "J"
+        quantity = parse("[[2, 5, 7], [7, 8, 9]] joules", to_form="unyt")
+        assert np.allclose(quantity.value, np.array([[2, 5, 7], [7, 8, 9]]))
+        assert str(quantity.units) == "J"

tests/test_quantity.py

@@ -1,12 +1,16 @@
 import pyunitwizard as puw
 import unyt
 
+from .helpers import loaded_libraries
+
+
 def test_quantity_openmm_unit():
 
-    openmm_unit = puw.forms.api_openmm_unit.openmm_unit
-    quantity = puw.quantity('10 kilojoule/mole', form='openmm.unit')
-    q_true = 10 * openmm_unit.kilojoule/openmm_unit.mole
-    assert puw.are_close(quantity, q_true)
+    with loaded_libraries(['pint', 'openmm.unit']):
+        openmm_unit = puw.forms.api_openmm_unit.openmm_unit
+        quantity = puw.quantity('10 kilojoule/mole', form='openmm.unit')
+        q_true = 10 * openmm_unit.kilojoule/openmm_unit.mole
+        assert puw.are_close(quantity, q_true)
 
 def test_quantity_pint():
 
@@ -16,5 +20,6 @@ def test_quantity_pint():
 
 def test_quantity_unyt():
 
-    assert puw.quantity(1.0, 
-        unyt.J/unyt.s, form="unyt") == 1.0 * unyt.J/unyt.s
+    with loaded_libraries(['pint', 'unyt']):
+        assert puw.quantity(1.0,
+            unyt.J/unyt.s, form="unyt") == 1.0 * unyt.J/unyt.s

tests/utils/numpy/test_repeat.py

@@ -16,3 +16,26 @@ def test_stack_1():
     assert value.shape==(4, 3, 3)
 
 
+@pytest.mark.parametrize('value_type', [None, 'list', 'tuple', 'numpy.ndarray'])
+def test_repeat_respects_requested_unit(value_type):
+    puw.configure.reset()
+    puw.configure.load_library('pint')
+
+    quantity = puw.quantity([1, 2], 'meter')
+    repeated = puw.utils.numpy.repeat(quantity, 2, to_unit='centimeter', value_type=value_type)
+
+    value = puw.get_value(repeated)
+    assert np.array_equal(value, np.array([1, 1, 2, 2]))
+    assert np.allclose(puw.get_value(repeated, to_unit='meter'), np.array([0.01, 0.01, 0.02, 0.02]))
+    assert puw.get_unit(repeated, to_form='string') == 'centimeter'
+
+
+def test_repeat_raises_for_unknown_value_type():
+    puw.configure.reset()
+    puw.configure.load_library('pint')
+
+    quantity = puw.quantity([1, 2], 'meter')
+
+    with pytest.raises(ValueError):
+        puw.utils.numpy.repeat(quantity, 1, value_type='invalid')
+

tests/utils/sequences/test_concatenate.py

@@ -15,3 +15,33 @@ def test_concatenate_1():
     assert value.shape==(10, 6, 3)
 
 
+@pytest.mark.parametrize('value_type', ['list', 'tuple', 'numpy.ndarray'])
+def test_concatenate_flat_sequence_value_types(value_type):
+    puw.configure.reset()
+    puw.configure.load_library('pint')
+
+    sequence = [puw.quantity(index + 1, 'meter') for index in range(3)]
+    concatenated = puw.utils.sequences.concatenate(sequence, to_unit='centimeter', value_type=value_type)
+
+    value = puw.get_value(concatenated)
+    assert np.array_equal(value, np.array([100, 200, 300]))
+    assert puw.get_unit(concatenated, to_form='string') == 'centimeter'
+
+
+def test_concatenate_nested_sequences_and_error_branch():
+    puw.configure.reset()
+    puw.configure.load_library('pint')
+
+    nested = [
+        [puw.quantity(1, 'meter'), puw.quantity(2, 'meter')],
+        [puw.quantity(3, 'meter')],
+    ]
+
+    concatenated = puw.utils.sequences.concatenate(nested, to_unit='centimeter', value_type='numpy.ndarray')
+    value = puw.get_value(concatenated)
+    assert np.array_equal(value, np.array([100, 200, 300]))
+
+    with pytest.raises(ValueError):
+        puw.utils.sequences.concatenate(nested, value_type='invalid')
+
+