fix:structure reader needs lower case input (#45)

* fix:structure reader needs lower case input * Patch version to v1.0.9
AstraZeneca · Nov 17, 2022 · 34bad57 · 34bad57
1 parent be33f0e
commit 34bad57
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Showing 4 changed files with 10 additions and 5 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "kallisto"
-version = "1.0.8"
+version = "1.0.9"
 description = "The Kallisto software enables the efficient calculation of atomic features that can be used within a quantitative structure-activity relationship (QSAR) approach. Furthermore, several modelling helpers are implemented."
 license = "Apache 2.0"
 readme = "README.md"

diff --git a/src/kallisto/__init__.py b/src/kallisto/__init__.py
@@ -1 +1 @@
-__version__ = "1.0.8"
+__version__ = "1.0.9"
diff --git a/src/kallisto/reader/strucreader.py b/src/kallisto/reader/strucreader.py
@@ -1,5 +1,7 @@
 # src/kallisto/reader/strucreader.py
 
+from typing import TextIO
+
 import click
 
 from kallisto.molecule import Molecule
@@ -22,14 +24,17 @@ def constructMolecule(geometry: str, out: click.File) -> Molecule:
     return molecule
 
 
-def read(fileObject):
+def read(fileObject: TextIO):
     """Method to first check the file type and then read
 
     the structure accordingly
     The returned atom coordinates will be in Bohr
     """
 
-    fname = fileObject.name.lower()
+    # get name of file
+    fname = fileObject.name
+
+    # initialise file type
     filetp = "unknown"
 
     lines = fileObject.readlines()

diff --git a/tests/test_version.py b/tests/test_version.py
@@ -4,4 +4,4 @@
 
 
 def test_version():
-    assert __version__ == "1.0.8"
+    assert __version__ == "1.0.9"
Original file line number	Diff line number	Diff line change
Expand Up		@@ -4,4 +4,4 @@


		def test_version():
		assert __version__ == "1.0.8"
		assert __version__ == "1.0.9"