diff --git a/pyproject.toml b/pyproject.toml index 2e2d6ca..8d501d5 100644 --- 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 index e13bd59..39e0411 100644 --- 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 index 5e9ed16..99296ab 100644 --- 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 index 7d40084..0a960d8 100644 --- 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"