IsoSpecPy 2.2.2__tar.gz → 2.2.3__tar.gz

{IsoSpecPy-2.2.2 → isospecpy-2.2.3}/.github/workflows/build_wheels.yml

@@ -15,13 +15,13 @@ jobs:
     strategy:
       matrix:
         #os: [ubuntu-20.04, windows-2019, macos-10.15]
-        os: [windows-latest, macos-14]
+        os: [windows-latest, macos-13, macos-14, macos-15]
 
     steps:
       - uses: actions/checkout@v4
 
       # Used to host cibuildwheel
-      - uses: actions/setup-python@v3
+      - uses: actions/setup-python@v5
 
       - name: Install cibuildwheel
         run: python -m pip install cibuildwheel
@@ -31,7 +31,10 @@ jobs:
         # to supply options, put them in 'env', like:
         env:
           GITHUB_BUILDING_WHEELS: 1
+          CIBW_SKIP: pp*-*
+
 
       - uses: actions/upload-artifact@v4
         with:
+          name: cibw-wheels-${{ matrix.os }}-${{ strategy.job-index }}
           path: ./wheelhouse/*.whl

{IsoSpecPy-2.2.2 → isospecpy-2.2.3}/IsoSpecPy/IsoSpecPyOld.py

@@ -34,6 +34,9 @@ except NameError:
 import re
 from .IsoSpecPy import IsoTotalProb, IsoThreshold
 
+DIGIT_PATTERN = re.compile(r"\d+")
+NON_DIGIT_PATTERN = re.compile(r"\D+")
+
 class IsoSpec():
     def __init__(
                     self,
@@ -95,8 +98,8 @@ class IsoSpec():
     def IsoFromFormula(formula, cutoff, tabSize = 1000, hashSize = 1000, classId = None, method = 'threshold_relative', step = 0.25, trim = True):
         # It's much easier to just parse it in python than to use the C parsing function
         # and retrieve back into Python the relevant object sizes
-        symbols = re.findall("\D+", formula)
-        atom_counts = [int(x) for x in re.findall("\d+", formula)]
+        symbols = re.findall(NON_DIGIT_PATTERN, formula)
+        atom_counts = [int(x) for x in re.findall(DIGIT_PATTERN, formula)]
 
         if not len(symbols) == len(atom_counts):
             raise ValueError("Invalid formula")

{IsoSpecPy-2.2.2 → isospecpy-2.2.3}/IsoSpecPy/__init__.py

@@ -1,7 +1,7 @@
 from .IsoSpecPy import *
 
 
-__version__ = "2.2.2"
+__version__ = "2.2.3"
 
 # Old, deprecated name, for compatibility with 1.9.X only
 IsoLayered = IsoTotalProb

{IsoSpecPy-2.2.2 → isospecpy-2.2.3}/IsoSpecPy.egg-info/PKG-INFO

@@ -1,9 +1,9 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.2
 Name: IsoSpecPy
-Version: 2.2.2
+Version: 2.2.3
 Summary: Python interface to IsoSpec++ isotopic envelope calculator library
 Home-page: http://matteolacki.github.io/IsoSpec/
-Author: Mateusz Lacki & Michal Startek
+Author: Mateusz Łącki & Michał Startek
 Author-email: matteo.lacki@gmail.com
 License: 2-clause BSD
 Keywords: isotopic envelope mass spectrometry
@@ -22,10 +22,24 @@ Classifier: Programming Language :: Python :: 3.6
 Classifier: Programming Language :: Python :: 3.7
 Classifier: Programming Language :: Python :: 3.8
 Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
 License-File: LICENCE
 Requires-Dist: cffi
 Provides-Extra: test
 Requires-Dist: pytest; extra == "test"
 Requires-Dist: numpy; extra == "test"
+Dynamic: author
+Dynamic: author-email
+Dynamic: classifier
+Dynamic: description
+Dynamic: home-page
+Dynamic: keywords
+Dynamic: license
+Dynamic: provides-extra
+Dynamic: requires-dist
+Dynamic: summary
 
 Python interface to IsoSpec++ isotopic envelope calculator library

{IsoSpecPy-2.2.2 → isospecpy-2.2.3}/LICENCE

@@ -8,7 +8,7 @@ your own software, but you are under no legal obligation to do so.
 -------------------------------------------------------------------------
 
 
-Copyright (c) 2015-2020, Micha� Startek and Mateusz ��cki
+Copyright (c) 2015-2025, Michał Startek and Mateusz Łącki
 
 All rights reserved.
 

{IsoSpecPy-2.2.2 → isospecpy-2.2.3}/PKG-INFO

@@ -1,9 +1,9 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.2
 Name: IsoSpecPy
-Version: 2.2.2
+Version: 2.2.3
 Summary: Python interface to IsoSpec++ isotopic envelope calculator library
 Home-page: http://matteolacki.github.io/IsoSpec/
-Author: Mateusz Lacki & Michal Startek
+Author: Mateusz Łącki & Michał Startek
 Author-email: matteo.lacki@gmail.com
 License: 2-clause BSD
 Keywords: isotopic envelope mass spectrometry
@@ -22,10 +22,24 @@ Classifier: Programming Language :: Python :: 3.6
 Classifier: Programming Language :: Python :: 3.7
 Classifier: Programming Language :: Python :: 3.8
 Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
 License-File: LICENCE
 Requires-Dist: cffi
 Provides-Extra: test
 Requires-Dist: pytest; extra == "test"
 Requires-Dist: numpy; extra == "test"
+Dynamic: author
+Dynamic: author-email
+Dynamic: classifier
+Dynamic: description
+Dynamic: home-page
+Dynamic: keywords
+Dynamic: license
+Dynamic: provides-extra
+Dynamic: requires-dist
+Dynamic: summary
 
 Python interface to IsoSpec++ isotopic envelope calculator library

{IsoSpecPy-2.2.2 → isospecpy-2.2.3}/setup.py

@@ -1,3 +1,4 @@
+# -*- coding: utf-8 -*-
 
 """A setuptools based setup module.
 
@@ -53,7 +54,7 @@ setup_args = {
     # Versions should comply with PEP440.  For a discussion on single-sourcing
     # the version across setup.py and the project code, see
     # https://packaging.python.org/en/latest/single_source_version.html
-    'version': '2.2.2',
+    'version': '2.2.3',
 
     'description': 'Python interface to IsoSpec++ isotopic envelope calculator library',
     'long_description': 'Python interface to IsoSpec++ isotopic envelope calculator library',
@@ -62,7 +63,7 @@ setup_args = {
     'url': 'http://matteolacki.github.io/IsoSpec/',
 
     # Author details
-    'author': 'Mateusz Lacki & Michal Startek',
+    'author': 'Mateusz Łącki & Michał Startek',
     'author_email': 'matteo.lacki@gmail.com',
 
     # Choose your license
@@ -96,6 +97,10 @@ setup_args = {
         'Programming Language :: Python :: 3.7',
         'Programming Language :: Python :: 3.8',
         'Programming Language :: Python :: 3.9',
+        'Programming Language :: Python :: 3.10',
+        'Programming Language :: Python :: 3.11',
+        'Programming Language :: Python :: 3.12',
+        'Programming Language :: Python :: 3.13',
     ],
 
     # What does your project relate to?