Release # 1.1.1

MANIFEST.in

@@ -0,0 +1 @@
+include src/ilthermopy/data/*

docs/conf.py

@@ -21,7 +21,7 @@
 author = 'Ivan Yu. Chernyshov'
 
 # The full version, including alpha/beta/rc tags
-release = '1.0.0'
+release = '1.1.1'
 
 
 # -- General configuration ---------------------------------------------------

docs/source/changelog.rst

@@ -1,6 +1,18 @@
 Changelog
 =========
 
+1.1.1
+-----
+
+* Adds small code fixes.
+
+* Migrates package info from ``setup.cfg`` to ``pyproject.toml``.
+
+* Changes layout to ``src``.
+
+* Adds tests.
+
+
 1.1.0
 -----
 

pyproject.toml

@@ -1,3 +1,42 @@
 [build-system]
 requires = ["setuptools>=42", "wheel"]
 build-backend = "setuptools.build_meta"
+
+[project]
+name = "ilthermopy"
+authors = [
+    {name = "Ivan Yu. Chernyshov", email = "ivan.chernyshoff@gmail.com"}
+]
+maintainers = [
+    {name = "Ivan Yu. Chernyshov", email = "ivan.chernyshoff@gmail.com"}
+]
+description = "A simple Python wrapper around the ILThermo 2.0 database with SMILES support"
+license = {file = "LICENSE"}
+keywords = ["ionic liquids", "ilthermo", "nist", "api"]
+classifiers = [
+    "Development Status :: 5 - Production/Stable",
+    "License :: OSI Approved :: MIT License",
+    "Programming Language :: Python :: 3 :: Only",
+    "Operating System :: OS Independent",
+    "Intended Audience :: Science/Research",
+    "Topic :: Scientific/Engineering",
+    "Topic :: Scientific/Engineering :: Chemistry",
+]
+dependencies = [
+  "importlib-resources>=1.1.0; python_version<'3.9'",
+  "requests",
+  "pandas"
+]
+requires-python = ">= 3.7"
+dynamic = ["version", "readme"]
+
+[project.urls]
+documentation = "https://ivanchernyshov.github.io/ILThermoPy/"
+repository = "https://github.com/IvanChernyshov/ILThermoPy.git"
+issues = "https://github.com/IvanChernyshov/ILThermoPy/issues"
+
+[tool.setuptools.dynamic]
+version = {attr = "ilthermopy.__version__"}
+readme = {file = "README.md"}
+
+

ilthermopy/__init__.py → src/ilthermopy/__init__.py

@@ -6,8 +6,8 @@
 
 '''
 
-__version__ = '1.1.0'
-__updated__ = 'September 06, 2024'
+__version__ = '1.1.1'
+__updated__ = 'May 03, 2025'
 __license__ = 'MIT'
 
 

ilthermopy/compound_list.py → src/ilthermopy/compound_list.py

@@ -38,7 +38,7 @@ def GetSavedCompounds() -> Compounds:
     '''
     # read data
     pkg = _importlib_resources.files('ilthermopy')
-    data_file = pkg / 'compounds.csv'
+    data_file = pkg / 'data' / 'compounds.csv'
     with _importlib_resources.as_file(data_file) as path:
         data = _pd.read_csv(path)
     # prepare data

ilthermopy/data_structs.py → src/ilthermopy/data_structs.py

@@ -28,9 +28,9 @@ class PropertyList():
     '''
 
     def __init__(self):
-        self.response = _req.GetPropertyList()
+        self._response = _req.GetPropertyList()
         try:
-            self.properties = {item['cls'].strip(): {k.strip(): v.strip() for k, v in zip(item['key'], item['name'])} for item in self.response['plist']}
+            self.properties = {item['cls'].strip(): {k.strip(): v.strip() for k, v in zip(item['key'], item['name'])} for item in self._response['plist']}
             self.key2prop = {k: v for name, lst in self.properties.items() for k, v in lst.items()}
             self.prop2key = {v: k for k, v in self.key2prop.items()}
         except (KeyError, AttributeError, TypeError, ValueError):

tests/test_ilthermopy.py

@@ -0,0 +1,34 @@
+'''Unit tests for the ilthermopy package'''
+
+import ilthermopy as ilt
+
+
+class TestData:
+
+    def test_properties(self):
+        props = ilt.PropertyList()
+        assert props
+        assert props.prop2key['Activity']
+
+    def test_entries(self):
+        df = ilt.GetAllEntries()
+        assert len(df) > 54000 # no distinct numbers due to possible updates
+
+    def test_compounds(self):
+        cmps = ilt.GetSavedCompounds().data
+        assert len(cmps) > 4000
+
+
+class TestSearch:
+
+    def test_property_search(self):
+        df = ilt.Search(n_compounds=3, prop='Activity', year=2010)
+        assert len(df) > 0
+
+    def test_retrieving_entry(self):
+        df = ilt.Search(n_compounds=3, prop='Activity', year=2010)
+        entries = [ilt.GetEntry(idx) for idx in df['id']]
+        assert entries[0].components[0]
+        assert entries[0].components[0].smiles
+
+