Merge setup.py into pyproject.toml

.gitattributes

@@ -1,4 +1,3 @@
 # declare HTML, rST and test files as vendored/docs to exclude them when calculating repo languages on GitHub
 **/test_files/**/* linguist-vendored
-docs/**/* linguist-generated
-docs_rst/**/* linguist-documentation
+docs/**/* linguist-documentation

.pre-commit-config.yaml

@@ -8,7 +8,7 @@ ci:
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.1.3
+    rev: v0.1.5
     hooks:
       - id: ruff
         args: [--fix, --ignore, D]

custodian/custodian.py

@@ -39,12 +39,8 @@
 # not have CUSTODIAN_REPORTING_OPT_IN set to True, then
 # Sentry will not be enabled.
 
-SENTRY_DSN = None
-if "SENTRY_DSN" in os.environ:
-    SENTRY_DSN = os.environ["SENTRY_DSN"]
-elif "CUSTODIAN_REPORTING_OPT_IN" in os.environ and literal_eval(
-    os.environ.get("CUSTODIAN_REPORTING_OPT_IN", "False").title()
-):
+SENTRY_DSN = os.getenv("SENTRY_DSN")
+if literal_eval(os.getenv("CUSTODIAN_REPORTING_OPT_IN", "False").title()):
     # check for environment variable to automatically set SENTRY_DSN
     # will set for True, true, TRUE, etc.
     SENTRY_DSN = "https://0f7291738eb042a3af671df9fc68ae2a@sentry.io/1470881"

custodian/vasp/jobs.py

@@ -23,9 +23,9 @@
 logger = logging.getLogger(__name__)
 
 
-VASP_INPUT_FILES = {"INCAR", "POSCAR", "POTCAR", "KPOINTS"}
+VASP_INPUT_FILES = ("INCAR", "POSCAR", "POTCAR", "KPOINTS")
 
-VASP_OUTPUT_FILES = [
+VASP_OUTPUT_FILES = (
     "DOSCAR",
     "INCAR",
     "KPOINTS",
@@ -40,13 +40,13 @@
     "CONTCAR",
     "IBZKPT",
     "OUTCAR",
-]
+)
 
-VASP_NEB_INPUT_FILES = {"INCAR", "POTCAR", "KPOINTS"}
+VASP_NEB_INPUT_FILES = ("INCAR", "POTCAR", "KPOINTS")
 
-VASP_NEB_OUTPUT_FILES = ["INCAR", "KPOINTS", "POTCAR", "vasprun.xml"]
+VASP_NEB_OUTPUT_FILES = ("INCAR", "KPOINTS", "POTCAR", "vasprun.xml")
 
-VASP_NEB_OUTPUT_SUB_FILES = [
+VASP_NEB_OUTPUT_SUB_FILES = (
     "CHG",
     "CHGCAR",
     "CONTCAR",
@@ -61,7 +61,7 @@
     "OUTCAR",
     "WAVECAR",
     "XDATCAR",
-]
+)
 
 
 class VaspJob(Job):

pyproject.toml

@@ -1,5 +1,69 @@
+[build-system]
+requires = ["setuptools", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "custodian"
+version = "2023.10.9"
+description = "A simple JIT job management framework in Python."
+authors = [
+  { name = "Shyue Ping Ong", email = "ongsp@ucsd.edu" },
+
+  { name = "Matthew Horton" },
+  { name = "Samuel M. Blau" },
+  { name = "Stephen Dacek" },
+  { name = "William Davidson Richards" },
+  { name = "Xiaohui Qu" },
+
+  { name = "Janosh Riebesell", email = "janosh@lbl.gov" },
+]
+maintainers = [{ name = "Janosh Riebesell" }, { name = "Shyue Ping Ong" }]
+readme = "README.md"
+keywords = ["jit", "job", "just-in-time", "management", "vasp"]
+classifiers = [
+  "Development Status :: 4 - Beta",
+  "Intended Audience :: Science/Research",
+  "License :: OSI Approved :: MIT License",
+  "Operating System :: OS Independent",
+  "Programming Language :: Python :: 3 :: Only",
+  "Programming Language :: Python :: 3",
+  "Programming Language :: Python :: 3.10",
+  "Programming Language :: Python :: 3.11",
+  "Programming Language :: Python :: 3.9",
+  "Topic :: Scientific/Engineering :: Chemistry",
+  "Topic :: Scientific/Engineering :: Physics",
+  "Topic :: Software Development :: Libraries :: Python Modules",
+]
+license = { file = "LICENSE" }
+requires-python = ">=3.9"
+
+dependencies = ["monty>=2.0.6", "psutil", "ruamel.yaml>=0.15.6"]
+
+[project.optional-dependencies]
+vasp = ["pymatgen"]
+nwchem = ["pymatgen"]
+qchem = ["pymatgen"]
+dev = ["mypy", "pre-commit", "pytest", "pytest-cov", "ruff"]
+error-statistics = ["sentry-sdk>=0.8.0"]
+
+[project.scripts]
+cstdn = "custodian.cli.cstdn:main"
+run_vasp = "custodian.cli.run_vasp:main"
+run_nwchem = "custodian.cli.run_nwchem:main"
+converge_kpoints = "custodian.cli.converge_kpoints:main"
+converge_geometry = "custodian.cli.converge_geometry:main"
+
+[project.urls]
+Docs = "https://materialsproject.github.io/custodian"
+Repo = "https://github.com/materialsproject/custodian"
+Package = "https://pypi.org/project/custodian"
+
+[tool.setuptools.packages.find]
+include = ["custodian*"]
+exclude = ["*.tests", "*.tests.*", "test_files"]
+
 [tool.ruff]
-target-version = "py38"
+target-version = "py39"
 line-length = 120
 select = [
   "B",    # flake8-bugbear