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build(pyproject): adopt PEP 639 license metadata #323

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d5a61da
build(pyproject): adopt PEP 639 license metadata
njzjz-bot Apr 6, 2026
020e80a
build(pyproject): drop deprecated license classifier
njzjz-bot Apr 6, 2026
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6 changes: 3 additions & 3 deletions pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,8 @@ name = "dptb"
dynamic = ["version"]
description = "A unified deep learning package for electronic structure models including tight-binding, KS Hamiltonian and density matrix models"
readme = "README.md"
license = {text = "LGPL-3.0"}
license = "LGPL-3.0-or-later"
license-files = ["LICENSE"]
requires-python = ">=3.9,<=3.12.9"
authors = [
{name = "DeePTB Team"}
Expand All @@ -12,7 +13,6 @@ keywords = ["deep learning", "tight-binding", "electronic structure", "physics"]
classifiers = [
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
Expand Down Expand Up @@ -60,7 +60,7 @@ Repository = "https://github.com/deepmodeling/DeePTB"
Documentation = "https://deeptb.readthedocs.io"

[build-system]
requires = ["setuptools>=64", "setuptools-scm>=8"]
requires = ["setuptools>=77.0.3", "setuptools>=77.0.3-scm>=8"]
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@coderabbitai coderabbitai Bot Apr 6, 2026

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⚠️ Potential issue | 🔴 Critical

🧩 Analysis chain

🏁 Script executed:

#!/bin/bash
# Verify [build-system].requires entries are syntactically sane and not conflated.
python - <<'PY'
import tomllib, re, sys
with open("pyproject.toml", "rb") as f:
    data = tomllib.load(f)

reqs = data.get("build-system", {}).get("requires", [])
print("build-system.requires =", reqs)

bad = [r for r in reqs if re.search(r"setuptools>=\d+(\.\d+)*-scm", r)]
if bad:
    print("INVALID combined requirement(s):", bad)
    sys.exit(1)

expected = {"setuptools>=77.0.3", "setuptools-scm>=8"}
missing = expected - set(reqs)
if missing:
    print("Missing expected requirement(s):", sorted(missing))
    sys.exit(2)

print("Requirements look correctly split.")
PY

Repository: deepmodeling/DeePTB

Length of output: 201

Fix malformed build requirement on Line 64.

"setuptools>=77.0.3-scm>=8" is invalid—it conflates two separate package requirements into one non-compliant string, causing TOML/packaging schema parse failures that block metadata generation and installation.

🔧 Proposed fix 
requires = ["setuptools>=77.0.3", "setuptools>=77.0.3-scm>=8"]
requires = ["setuptools>=77.0.3", "setuptools-scm>=8"]

Split into two proper PEP 508 requirement strings: setuptools>=77.0.3 and 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"]
🧰 Tools
🪛 GitHub Actions: DeePTB tests.

[error] 64-64: uv failed to generate package metadata for dptb @ editable+ because pyproject.toml does not match the required schema. TOML parse error at line 64, column 35: invalid version string in requires = ["setuptools>=77.0.3", "setuptools>=77.0.3-scm>=8"] (after parsing 77.0.3, found -scm>=8 which is not part of a valid version).

🤖 Prompt for AI Agents 
Verify each finding against the current code and only fix it if needed.

In `@pyproject.toml` at line 64, The requires entry in pyproject.toml currently
has a malformed requirement string ("setuptools>=77.0.3-scm>=8"); update the
requires list so it contains two valid PEP 508 requirement strings instead of
the concatenated one — replace the single "setuptools>=77.0.3-scm>=8" item with
"setuptools>=77.0.3" and "setuptools-scm>=8" in the requires array to fix
metadata parsing and installation.

build-backend = "setuptools.build_meta"

[tool.setuptools.packages.find]
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