Migrate setup.py to pyproject.toml (#950)

* add python 3.12

* migrate project section and scm plugin

* migrate classifiers

* migrate dependencies

* test path

* migrate package and packaga-data (default True)

* clear long description as readme

* remove obsolete zip_safe https://setuptools.pypa.io/en/latest/userguide/pyproject_config.html

* simplify test workflow as build time dep install is not needed

* NEED CONFIRM: remove   "Intended Audience :: System Administrators"

* cleaner declare of extra tests

Co-authored-by: Matthew Evans <[email protected]>

---------

Co-authored-by: Matthew Evans <[email protected]>

.github/workflows/test.yml

@@ -1,5 +1,5 @@
-# This workflow runs only on Ubuntu and aims to be more complete than the Mac and Windows workflows.
-# In particular, Openbabel and many of the external command line dependencies are included for testing.defaults:
+# This workflow runs only on Ubuntu and aims to be more complete than the MacOS and Windows workflows.
+# In particular, Open Babel and many of the external command line dependencies are included for testing.defaults:
 # The ext package is also only tested in this workflow. Coverage is also computed based on this platform.
 name: Testing
 
@@ -61,14 +61,14 @@ jobs:
 
     - name: Install Python dependencies
       run: |
-        python${{ matrix.python-version }} -m pip install --upgrade pip pip-tools setuptools setuptools_scm
+        python${{ matrix.python-version }} -m pip install --upgrade pip pip-tools
         python${{ matrix.python-version }} -m piptools sync --user requirements/ubuntu-latest_py${{ matrix.python-version }}.txt
         # Using non-editable install for testing building of MANIFEST files
         python${{ matrix.python-version }} -m pip install --no-deps .
-        python${{ matrix.python-version }} -m pip install pre-commit
 
     - name: linting
       run: |
+        python${{ matrix.python-version }} -m pip install pre-commit
         pre-commit run --all-files
 
     - name: Run tests
@@ -78,7 +78,6 @@ jobs:
     - name: Build package
       if: matrix.python-version == 3.9
       run: |
-        python${{ matrix.python-version }} -m pip install --upgrade pip build setuptools setuptools_scm wheel
         python${{ matrix.python-version }} -m build
 
   auto-gen-release:

pyproject.toml

@@ -1,9 +1,74 @@
 [build-system]
-requires = [
-     "setuptools>=43.0.0",
-]
+requires = ["setuptools>=64", "setuptools-scm>=8"]
 build-backend = "setuptools.build_meta"
 
+[project]
+name = "matminer"
+description = "matminer is a library that contains tools for data mining in Materials Science"
+readme = "README.md"
+license = {text = "modified BSD"}
+keywords = ["data mining", "materials science", "scientific tools"]
+authors = [
+    { name = "Anubhav Jain", email = "[email protected]" }
+]
+requires-python = ">=3.9"
+dynamic = ["version"]
+classifiers = [
+  "Programming Language :: Python :: 3.9",
+  "Programming Language :: Python :: 3.10",
+  "Programming Language :: Python :: 3.11",
+  "Programming Language :: Python :: 3.12",
+  "Development Status :: 4 - Beta",
+  "Intended Audience :: Science/Research",
+  "Intended Audience :: Information Technology",
+  "Operating System :: OS Independent",
+  "Topic :: Other/Nonlisted Topic",
+  "Topic :: Scientific/Engineering",
+]
+dependencies = [
+  "numpy>=1.23",
+  "requests~=2.31",
+  "pandas>=1.5, <3",
+  "tqdm~=4.66",
+  "pymongo~=4.5",
+  "scikit-learn~=1.3",
+  "sympy~=1.11",
+  "monty>=2023",
+  "pymatgen>=2023",
+]
+
+[project.urls]
+"Homepage" = "https://github.com/hackingmaterials/matminer"
+
+
+[project.optional-dependencies]
+mpds = ["ujson", "jmespath", "httplib2", "ase", "jsonschema"]
+dscribe = ["dscribe~=2.1"]
+mdfforge = ["mdf-forge"]
+aflow = ["aflow"]
+citrine = ["citrination-client"]
+dev = [
+    "pytest",
+    "pytest-cov",
+    "pytest-timeout",
+    "coverage",
+    "coveralls",
+    "flake8",
+    "black",
+    "pylint",
+    "sphinx"
+]
+tests = ["matminer[mpds,describe,mdfforge,aflow,citrine,dev]"]
+
+[tool.setuptools_scm]
+version_scheme = "guess-next-dev"
+local_scheme = "no-local-version"
+
+[tool.setuptools.packages.find]
+where = ["matminer"]
+
+[tool.pytest.ini_options]
+testpaths = ["matminer"]
 
 [tool.black]
 line-length = 120