Merge pull request #2 from IvanChernyshov/dev

1.1.0

Author: IvanChernyshov

.gitignore

@@ -1,3 +1,6 @@
+# project-specific
+update/data/*
+
 # Byte-compiled / optimized / DLL files
 __pycache__/
 *.py[cod]

README.md

@@ -40,4 +40,6 @@
 
 3. [Documentation](https://ilthermopy.readthedocs.io/): cookbook, descriptive API, and other useful information.
 
+4. [Update tools](update/): script for semi-automatic update of structural information of new ILThermo compounds after database's update.
+
 

docs/index.rst

@@ -7,7 +7,7 @@ Welcome to ILThermoPy's documentation!
    :maxdepth: 2
    :caption: Contents:
 
-   Cookbook <source/cookbook>
+   Cookbook <source/cookbook.ipynb>
    Package API <source/api>
    Changelog <source/changelog>
 
@@ -56,6 +56,7 @@ Useful links
 1. `ILThermo 2.0`_: webapp accessing ILThermo 2.0 database.
 2. `GitHub`_: GitHub page of the package.
 3. `PyPI package`_: PyPI page of the package.
+4. `Update tools`_: script for semi-automatic update of structural information of new ILThermo compounds after database's update.
 
 
 Indices and tables
@@ -69,3 +70,4 @@ Indices and tables
 .. _ILThermo 2.0: https://ilthermo.boulder.nist.gov/
 .. _GitHub: https://github.com/IvanChernyshov/ILThermoPy
 .. _PyPI package: https://pypi.org/project/ilthermopy/
+.. _Update tools: https://github.com/IvanChernyshov/ILThermoPy/tree/main/update

docs/source/changelog.rst

@@ -1,6 +1,16 @@
 Changelog
 =========
 
+1.1.0
+-----
+
+* Updates stored structural data (up to June 4, 2024).
+
+* Renames the ``GetCompounds`` function to :py:func:`ilthermopy.compound_list.GetSavedCompounds`.
+
+* Adds functionality for semi-automatic update of structural information of ILThermo compounds.
+
+
 1.0.0
 -----