Refactor build, test requires

.github/workflows/pythonpublish.yml

@@ -31,7 +31,7 @@ jobs:
     - name: Set up Python
       uses: actions/setup-python@v2
       with:
-        python-version: '3.x'
+        python-version: "3.10"
     - name: Install dependencies
       run: |
         python -m pip install --upgrade pip

.github/workflows/testing.yml

@@ -7,7 +7,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: [3.7, 3.8, 3.9]
+        python-version: ["3.8", "3.9", "3.10"]
     steps:
     - uses: actions/checkout@v2
     - name: Install gcc
@@ -59,7 +59,7 @@ jobs:
     runs-on: macos-latest
     strategy:
       matrix:
-        python-version: [3.7, 3.8, 3.9]
+        python-version: ["3.8", "3.9", "3.10"]
         compiler: [clang, gcc]
     steps:
     - uses: actions/checkout@v2
@@ -126,7 +126,7 @@ jobs:
     runs-on: windows-latest
     strategy:
       matrix:
-        python-version: [3.7, 3.8, 3.9]
+        python-version: ["3.8", "3.9", "3.10"]
         compiler: [gcc]
     defaults:
       run:

.gitignore

@@ -45,3 +45,4 @@ kim.log
 .cache
 .pytest_cache/
 .DS_Store
+.idea

CHANGELOG.txt

@@ -2,6 +2,13 @@
 Change Log
 ==========
 
+v2.1.0 (2022/12/06)
+===================
+
+- Fixing inverse function bug in neighbor list, which can result in incorrect
+  padding
+- Using pyproject.toml, and refactoring build and test requires
+
 v2.0.1 (2022/08/18)
 ===================
 

api_compatibility.txt

@@ -21,3 +21,4 @@
   1.0.0          2.2.1               2.2.0
   2.0.0          2.2.1               2.2.1
   2.0.1          2.3.0               2.2.1
+  2.1.0          2.3.0               2.2.1

kimpy/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "2.0.1"
+__version__ = "2.1.0"
 
 # import all modules
 from . import model

pyproject.toml

@@ -0,0 +1,3 @@
+[build-system]
+requires = ["setuptools", "wheel", "pybind11"]
+build-backend = "setuptools.build_meta"

setup.py

@@ -1,14 +1,17 @@
-"""Setup."""
-
 import os
 import subprocess
 import sys
+from sysconfig import get_config_vars
 
-from setuptools import setup, Extension, find_packages, distutils
+from setuptools import Extension, distutils, find_packages, setup
 from setuptools.command.build_ext import build_ext
-from sysconfig import get_config_vars
 
-from api_compatibility import check_kim_api_compatibility
+try:
+    from api_compatibility import check_kim_api_compatibility
+except ImportError:
+    # new version of pip does not add cwd to path
+    sys.path.append(os.getcwd())
+    from api_compatibility import check_kim_api_compatibility
 
 
 # remove `-Wstrict-prototypes' that is for C not C++
@@ -306,8 +309,10 @@ def chech_kim_api_compatibility():
     name="kimpy",
     version=get_kimpy_version(),
     packages=find_packages(),
-    setup_requires=["pybind11"],
-    install_requires=["pybind11", "numpy", "pytest"],
+    install_requires=["numpy"],
+    extras_require={
+        "test": ["pytest", "ase"],
+    },
     python_requires=">=3.7",
     cmdclass={"build_ext": BuildExt},
     ext_modules=get_kimpy_ext_modules(),