Adds new version of compounds.csv and small fixes to readmes and docs

IvanChernyshov · IvanChernyshov · commit 74d3622491f6 · 2024-09-06T05:18:21.000+03:00
diff --git a/.gitignore b/.gitignore
@@ -1,6 +1,5 @@
 # project-specific
-update_compounds/
-scripts/data/*
+update/data/*
 
 # Byte-compiled / optimized / DLL files
 __pycache__/
diff --git a/README.md b/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.
+
 
diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
@@ -1,6 +1,20 @@
 Changelog
 =========
 
+1.1.0
+-----
+
+* Updates stored structural data (up to June 4, 2024).
+
+* Adds the :py:func:`ilthermopy.GetAllCompounds` function.
+
+* Renames the ``GetCompounds`` function to :py:func:`ilthermopy.GetSavedCompounds`.
+
+* Adds functionality for semi-automatic update of structural information of ILThermo compounds.
+
+* Adds tests.
+
+
 1.0.0
 -----
 
diff --git a/ilthermopy/__init__.py b/ilthermopy/__init__.py
@@ -6,8 +6,8 @@
 
 '''
 
-__version__ = '1.0.0'
-__updated__ = 'June 28, 2023'
+__version__ = '1.1.0'
+__updated__ = 'September 07, 2024'
 __license__ = 'MIT'
 
 
diff --git a/ilthermopy/compounds.csv b/ilthermopy/compounds.csv
diff --git a/ilthermopy/requests.py b/ilthermopy/requests.py
@@ -43,7 +43,7 @@ def GetPropertyList() -> dict:
     
     Returns:
         dictionary containing two-level structured info on
-            currently available physchemical properties and their API keys
+        currently available physchemical properties and their API keys
     
     '''
     r = _requests.get(PROPS_URL)
@@ -93,7 +93,7 @@ def GetEntryData(setid: str) -> dict:
     
     Returns:
         dictionary containing info on data entry, including reference, compounds,
-            physico-chemical data, etc.
+        physico-chemical data, etc.
     
     '''
     
diff --git a/update/update_compounds.py b/update/update_compounds.py

Original file line number	Diff line number	Diff line change
`@@ -40,4 +40,6 @@`
`40`	`40`
`41`	`41`	`3. [Documentation](https://ilthermopy.readthedocs.io/): cookbook, descriptive API, and other useful information.`
`42`	`42`
	`43`	`+4. [Update tools](update/): script for semi-automatic update of structural information of new ILThermo compounds after database's update.`
	`44`	`+`
`43`	`45`