pyEQL 0.5.2__py3-none-any.whl → 1.1.0__py3-none-any.whl

pyEQL/__init__.py

@@ -1,49 +1,56 @@
 """
-pyEQL
-=====
-
 pyEQL is a python package for calculating the properties of aqueous solutions
 and performing chemical thermodynamics computations.
 
-:copyright: 2013-2020 by Ryan S. Kingsbury
+:copyright: 2013-2024 by Ryan S. Kingsbury
 :license: LGPL, see LICENSE for more details.
-
 """
-# initialize the parameters database
-from pyEQL.database import Paramsdb
-
-paramsDB = Paramsdb()
-
-from pyEQL.parameter import unit
-from pyEQL.functions import *
-from pyEQL.solution import Solution
-
-# define custom assertion functions to compare model output with experimental
-# data when running units tests.
-# See https://stackoverflow.com/questions/6655724/how-to-write-a-custom-assertfoo-method-in-python
-# for the method I'm using here.
-
-
-class CustomAssertions:
-    def assertWithinExperimentalError(self, result, expected, tol=0.05):
-        """
-        Test whether 'result' is within 'tol' relative error of
-        'expected'
-        """
-        rel_error = abs(result - expected) / expected
-        if not rel_error < tol:
-            raise AssertionError(
-                "Result {:} differs from expected value by {:.2f}%".format(
-                    result, rel_error * 100
-                )
-            )
-
-
-# enable easy testing
-def test():
-    """Run all tests.
-    :return: a :class:`unittest.TestResult` object
-    """
-    from .tests import run
-
-    return run()
+
+import logging
+from importlib.metadata import PackageNotFoundError, version  # pragma: no cover
+from importlib.resources import files
+
+from maggma.stores import JSONStore
+from pint import UnitRegistry
+
+try:
+    # Change here if project is renamed and does not equal the package name
+    dist_name = __name__
+    __version__ = version(dist_name)
+except PackageNotFoundError:  # pragma: no cover
+    __version__ = "unknown"
+finally:
+    del version, PackageNotFoundError
+
+# logging
+logger = logging.getLogger("pyEQL")
+logger.setLevel(logging.WARNING)
+logger.addHandler(logging.NullHandler())
+
+
+# Units handling
+# per the pint documentation, it's important that pint and its associated Unit
+# Registry are only instantiated once.
+# here we assign the identifier 'unit' to the UnitRegistry
+# the cache_folder arg is added to speed up registry instantiation
+ureg = UnitRegistry(cache_folder=":auto:")
+# convert "offset units" so that, e.g. Quantity('25 degC') works without error
+# see https://pint.readthedocs.io/en/0.22/user/nonmult.html?highlight=offset#temperature-conversion
+ureg.autoconvert_offset_to_baseunit = True
+# append custom unit definitions and contexts
+fname = files("pyEQL") / "pint_custom_units.txt"
+ureg.load_definitions(fname)
+# activate the "chemistry" context globally
+ureg.enable_contexts("chem")
+# set the default string formatting for pint quantities
+ureg.default_format = "P~"
+
+# create a Store for the default database
+json_db_file = files("pyEQL") / "database" / "pyeql_db.json"
+IonDB = JSONStore(str(json_db_file), key="formula", encoding="utf8")
+# By calling connect on init, we get the expensive JSON reading operation out
+# of the way. Subsequent calls to connect will bypass this and access the already-
+# instantiated Store in memory, which should speed up instantiation of Solution objects.
+IonDB.connect()
+
+from pyEQL.solution import Solution  # noqa: E402