From 533340679b8aceb0fd226bd1e478110bcd7b1f6a Mon Sep 17 00:00:00 2001
From: Katharina Buchthal <kabu00002@stud.uni-saarland.de>
Date: Thu, 26 Sep 2024 14:58:53 +0200
Subject: [PATCH 1/5] Updated setup.py

---
 setup.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/setup.py b/setup.py
index c24530a7..1a4b6120 100644
--- a/setup.py
+++ b/setup.py
@@ -2,11 +2,11 @@
 
 setup(
     name="kinfraglib",
-    version="1.0.0",
+    version="2.0.0",
     description="Kinase-focused fragment library",
     url="https://github.com/volkamerlab/kinfraglib",
     author="Volkamer Lab",
-    author_email="andrea.volkamer@charite.de",
+    author_email="volkamer@cs.uni-saarland.de",
     license="MIT",
     packages=find_packages(),
     classifiers=[

From 3c22731aa3c2fe0099b4194380d60c583980bc44 Mon Sep 17 00:00:00 2001
From: Katharina Buchthal <kabu00002@stud.uni-saarland.de>
Date: Thu, 26 Sep 2024 16:10:03 +0200
Subject: [PATCH 2/5] replaced setup.py by pyproject.toml

---
 pyproject.toml | 24 ++++++++++++++++++++++++
 setup.py       | 18 ------------------
 2 files changed, 24 insertions(+), 18 deletions(-)
 create mode 100644 pyproject.toml
 delete mode 100644 setup.py

diff --git a/pyproject.toml b/pyproject.toml
new file mode 100644
index 00000000..c4b58f26
--- /dev/null
+++ b/pyproject.toml
@@ -0,0 +1,24 @@
+[build-system]
+requires = ["setuptools>=64"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "kinfraglib"
+version = "1.0.0"
+description = "KinFragLib"
+license = { text = "MIT" }
+authors = [
+    { name = "Volkamer Lab", email = "volkamer@cs.uni-saarland.de" }
+]
+urls = { "Homepage" = "https://github.com/volkamerlab/KinFragLib" }
+
+classifiers = [
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: Unix"
+]
+
+[tool.setuptools.packages]
+find = {}
+
diff --git a/setup.py b/setup.py
deleted file mode 100644
index 1a4b6120..00000000
--- a/setup.py
+++ /dev/null
@@ -1,18 +0,0 @@
-from setuptools import setup, find_packages
-
-setup(
-    name="kinfraglib",
-    version="2.0.0",
-    description="Kinase-focused fragment library",
-    url="https://github.com/volkamerlab/kinfraglib",
-    author="Volkamer Lab",
-    author_email="volkamer@cs.uni-saarland.de",
-    license="MIT",
-    packages=find_packages(),
-    classifiers=[
-        "Programming Language :: Python :: 3.6",
-        "Programming Language :: Python :: 3.8",
-        "License :: OSI Approved :: MIT License",
-        "Operating System :: Unix",
-    ],
-)

From 1db7f9fe8300c9015f7206ddec892cf65577e1a9 Mon Sep 17 00:00:00 2001
From: Katharina Buchthal <kabu00002@stud.uni-saarland.de>
Date: Thu, 26 Sep 2024 16:13:26 +0200
Subject: [PATCH 3/5] changed version

---
 pyproject.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index c4b58f26..d21d7b30 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "kinfraglib"
-version = "1.0.0"
+version = "2.0.0"
 description = "KinFragLib"
 license = { text = "MIT" }
 authors = [

From 70aa8e2bcb8e690895c50e6329939ae1b91f4133 Mon Sep 17 00:00:00 2001
From: Katharina Buchthal <kabu00002@stud.uni-saarland.de>
Date: Fri, 27 Sep 2024 10:22:47 +0200
Subject: [PATCH 4/5] fixed parsing error due to invalid \t

---
 environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/environment.yml b/environment.yml
index 26f2201d..6a730f21 100644
--- a/environment.yml
+++ b/environment.yml
@@ -26,7 +26,7 @@ dependencies:
   - nbval
   - shyaml
   - pip:
-    - swagger_spec_validator==3.0.3	# CI fails with version 3.0.4
+    - swagger_spec_validator==3.0.3 # CI fails with version 3.0.4
     - black-nb
     # KinFragLib itself
     # - https://github.com/volkamerlab/kinfraglib/archive/master.tar.gz 

From 715297c491b57e1b3f9fd2e21fd089e4ee70e716 Mon Sep 17 00:00:00 2001
From: Paula Kramer <s8ppkram@stud.uni-saarland.de>
Date: Thu, 10 Oct 2024 16:59:03 +0200
Subject: [PATCH 5/5] ci fix: miniforge instead of mambaforge

---
 .github/workflows/ci.yml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index 135ae186..f9bd69d6 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -37,7 +37,6 @@ jobs:
       - uses: conda-incubator/setup-miniconda@v3
         with:
           python-version: ${{ matrix.cfg.python-version }}
-          miniforge-variant: Mambaforge
           miniforge-version: latest
           environment-file: environment.yml
           channels: conda-forge,defaults