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build(pyproject): adopt PEP 639 license metadata #27

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5 changes: 3 additions & 2 deletions pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,8 @@ authors = [
{name = "Z. Zhouyin", email = "zhouyinzhanghao@gmail.com"}
]
readme = "README.md"
license = {text = "MIT"}
license = "MIT"
license-files = ["LICENSE"]
requires-python = ">=3.9,<3.13"
dependencies = [
"numpy",
Expand Down Expand Up @@ -42,7 +43,7 @@ dftio = "dftio.__main__:main"
Repository = "https://github.com/deepmodeling/dftio"

[build-system]
requires = ["setuptools>=64", "setuptools-scm>=8"]
requires = ["setuptools>=77.0.3", "setuptools>=77.0.3-scm>=8"]
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⚠️ Potential issue | 🔴 Critical

🧩 Analysis chain

🏁 Script executed:

#!/bin/bash
set -euo pipefail

python - <<'PY'
import tomllib
from pathlib import Path

from packaging.requirements import Requirement

data = tomllib.loads(Path("pyproject.toml").read_text(encoding="utf-8"))
reqs = data["build-system"]["requires"]
print("build-system.requires =", reqs)

for r in reqs:
    try:
        Requirement(r)
        print(f"VALID:   {r}")
    except Exception as exc:
        print(f"INVALID: {r} -> {exc}")
PY

Repository: deepmodeling/dftio

Length of output: 309

Fix malformed build system requirement that breaks dependency parsing.

Line 46 contains an invalid requirement string: setuptools>=77.0.3-scm>=8. The PEP 508 parser rejects this syntax. The second package should be setuptools-scm>=8 (a separate package), otherwise build backends will fail to resolve dependencies.

Proposed fix 
-requires = ["setuptools>=77.0.3", "setuptools>=77.0.3-scm>=8"]
+requires = ["setuptools>=77.0.3", "setuptools-scm>=8"]
📝 Committable suggestion

‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation. Thoroughly test & benchmark the code to ensure it meets the requirements.

Suggested change
requires = ["setuptools>=77.0.3", "setuptools>=77.0.3-scm>=8"]
requires = ["setuptools>=77.0.3", "setuptools-scm>=8"]
🤖 Prompt for AI Agents 
Verify each finding against the current code and only fix it if needed.

In `@pyproject.toml` at line 46, The build-system requirement string is malformed
in pyproject.toml (the requires entry) — replace the single invalid token
"setuptools>=77.0.3-scm>=8" with two separate, valid requirements:
"setuptools>=77.0.3" and "setuptools-scm>=8" so that the PEP 508 parser can
resolve dependencies; update the requires list to include both
"setuptools>=77.0.3" and "setuptools-scm>=8" instead of the combined/incorrect
token.

build-backend = "setuptools.build_meta"

[tool.setuptools_scm]
Expand Down