DEV: Update WFacer to use pyproject.toml instead of setup.py.

binder/requirements.txt

@@ -1,18 +1,19 @@
 nbgitpuller
 pyyaml>=6.0
 joblib==1.3.2
-monty==2022.9.9
-numpy==1.25.2
+monty==2023.9.5
+numpy==1.24.4
 pymatgen==2023.08.10
 smol>=0.3.0
 sparse-lm>=0.3.0
 sympy>=1.11.1
 jobflow==0.1.13
-atomate2>=0.0.8
+atomate2>=0.0.11
 scikit-learn==1.3.0
+emmet-core==0.67.5
 scikit-optimize==0.9.0
-scipy==1.11.2
-pydantic==1.10.9
+scipy==1.10.1
+pydantic==1.10.12
 polytope==0.2.4
 cvxpy==1.3.2
 cvxopt==1.3.2

pyproject.toml

@@ -0,0 +1,105 @@
+[build-system]
+requires = ["setuptools>=45", "setuptools-scm[toml]>=6.2"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "WFacer"
+description = "An automated workflow for constructing cluster expansion."
+authors = [
+    {name = "Fengyu Xie", email = "[email protected]"}
+]
+requires-python = ">=3.8"
+readme = "README.md"
+license = {text = "BSD 3-Clause License"}
+dynamic = ["version"]
+dependencies = [
+    "setuptools",
+    "numpy >=1.23.5",
+    "pymatgen >=2023.8.10, <2023.9.10",
+    "monty>=v2023.9.5",
+    "pyyaml>=6.0",
+    "joblib>=1.2.0",
+    "smol>=0.5.1",
+    "sparse-lm>=0.4.0",
+    "sympy>=1.11.1",
+    "jobflow>=0.1.9",
+    "atomate2>=0.0.11",
+    "emmet-core>=0.51.1",
+    "scikit-learn>=1.2.0",
+    "scikit-optimize>=0.9.0",
+    "scipy>=1.10.0, <=1.10.1",
+    "pydantic>=1.10.2,<2.0",
+    "polytope>=0.2.3",
+    "cvxpy>=1.2.1",
+    "cvxopt"
+    ]
+classifiers = [
+    "Development Status :: 3 - Alpha",
+    "Programming Language :: Python :: 3 :: Only",
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Intended Audience :: Science/Research",
+    "License :: OSI Approved :: BSD License",
+    "Operating System :: OS Independent",
+    "Topic :: Scientific/Engineering :: Information Analysis",
+    "Topic :: Scientific/Engineering :: Mathematics",
+    "Topic :: Software Development :: Libraries :: Python Modules"
+]
+
+[project.optional-dependencies]
+dev = ["pre-commit", "black", "isort", "flake8", "pylint", "pydocstyle", "flake8-pyproject"]
+# Gurobipy needed by mixedL0 tests.
+tests = ["pytest >=7.2.0", "pytest-cov >=4.0.0", "coverage", "gurobipy", "pyscipopt>=4.0.0"]
+docs = ["sphinx >= 5.3", "pydata-sphinx-theme >=0.12.0", "ipython >=8.2.0", "nbsphinx >=0.8.10",
+        "nbsphinx-link >=1.3.0", "nb2plots >=0.6.1"]
+optional = ["gurobipy"]
+
+# Specify to only package WFacer
+[tool.setuptools.packages]
+find = { include = ["WFacer*"], exclude = ["tests", "tests*", "binder", "examples"] }
+
+[tool.setuptools_scm]
+
+# linting tools, etc
+[tool.pytest.ini_options]
+minversion = "6.0"
+addopts  =  "-x --durations = 30 --quiet -rxXs --color = yes"
+filterwarnings  = [
+    'ignore::UserWarning',
+    'ignore::FutureWarning',
+    'ignore::RuntimeWarning'
+    ]
+
+[tool.flake8]
+exclude  =  ['docs', 'tests']
+ignore  =  ['E203', 'E501', 'W503']
+max-line-length  =  88
+
+[tool.pylint.main]
+ignore = ["tests"]
+
+[tool.pylint.basic]
+argument-naming-style = "snake_case"
+attr-naming-style = "snake_case"
+method-naming-style = "snake_case"
+function-naming-style = "snake_case"
+class-naming-style = "PascalCase"
+good-names  =  ['id', 'kB', 'i', 'j', 'k', 'f']
+
+[tool.pylint."messages control"]
+disable  =  ['W0511', 'R0904', 'R0903', 'R0913', 'R0902', 'R0914', 'C0415']
+
+[tool.codespell]
+skip = "*.c,./.*"
+count = ''
+quiet-level = 3
+ignore-words-list = ['nd', 'tread', "titel"]
+
+[tool.coverage.run]
+source = ["./WFacer"]
+omit = ["*/__init__.py"]
+
+[tool.pydocstyle]
+convention = "google"
+add_ignore = ["D107"]