Fix onsiteDB: add missing Tc, La, Po, At onsite energies

[QG-phy]

Problem

dptb/nn/sktb/onsiteDB.py's onsite_energy_database was missing four elements: Tc, La, Po, At. Downstream workflows that iterate over all elements (e.g. SK parameter generation that walks the full periodic table) hit AssertionError: <element> not found in onsite energy database.

Verification that this is pure data loss, not a recomputation

A full element-by-element, orbital-by-orbital comparison against a downstream fork (UniSK, derived from an older DeePTB) confirms:

• Old copy: 72 elements; current main: 68 elements
• All 68 shared elements are 100% numerically identical (zero differences, to machine precision)
• The four missing elements (At, La, Po, Tc) are the only difference — they were dropped during a prior refactor, not recomputed with different values.

So adding them back is safe and conflicts with nothing.

Changes

Added the four elements at their periodic-table positions, using the same GAPW LDA source as the rest of the table:

Element	Position	Orbitals
Tc	after Mo, before Ru	5s, 5p, 4d
La	after Ba	5s, 6s, 5p, 6p, 5d, 4f, d*, f*
Po	after Bi, before At	6s, 6p, d*
At	after Po, before Rn	6s, 6p, d*

Restores full periodic-table coverage (72 elements).

Testing

Loaded the updated database and confirmed all four elements are present and queryable; no import errors. (No unit test added since this is a static data table, but happy to add one if maintainers prefer.)

Summary by CodeRabbit

• New Features

  • Added onsite-energy support for additional elements, expanding the range of materials that can be handled.
  • New entries include Tc, La, Po, and At with their available orbital energy data.

• Bug Fixes

  • Improved coverage for element-specific onsite energy lookups, reducing missing-data cases when working with these atoms.

[github-actions]

This advisory review plan was generated from changed file names using trusted base-branch code.
此审查计划由受信任的 base 分支代码根据变更文件名生成，仅作为维护者辅助。

DeePTB PR Review Plan / DeePTB PR 审查计划

Risk / 风险等级: Low (低) · Changed files / 变更文件: 1

Why / 风险来源

• Some files are unclassified by current risk_map.md. / 部分文件尚未被当前风险地图覆盖。

Recommended Review / 建议审查重点

• Optional: run the Test Gap Review Prompt if examples, docs commands, or test markers changed. / 可选：如果示例、文档命令或测试 marker 有变更，运行测试缺口审查 prompt。
• Confirm the changed behavior matches the PR scope. / 确认变更行为和 PR 范围一致。

Detailed risk areas

• No mapped DeePTB risk area matched. Review scope manually.
• Unclassified by current risk_map.md: dptb/nn/sktb/onsiteDB.py

Human review focus

• Confirm the PR scope is clear and no unrelated cleanup is mixed in.

Local commands and hold conditions

Suggested local commands:

• uv run pytest ./dptb/tests -m smoke

Hold conditions:

• CI failed and the failure is not explained.
• The PR scope is unclear or mixes unrelated changes.

Advisory only. / 仅作为审查辅助。

[coderabbitai]

No actionable comments were generated in the recent review. 🎉

ℹ️ Recent review info

⚙️ Run configuration

Configuration used: Organization UI

Review profile: CHILL

Plan: Pro

Run ID: 871ceabc-512b-46e6-98df-0dcb265bcaf3

📥 Commits

Reviewing files that changed from the base of the PR and between 9b456ab and 40fd55d.

📒 Files selected for processing (1)

• dptb/nn/sktb/onsiteDB.py

---

📝 Walkthrough

Walkthrough

dptb/nn/sktb/onsiteDB.py adds onsite-energy entries for Tc, La, Po, and At to onsite_energy_database.

Changes

Onsite energy database updates

Layer / File(s)	Summary
Add Tc, La, Po, and At entries dptb/nn/sktb/onsiteDB.py	onsite_energy_database gains new orbital onsite-energy dictionaries for Tc, La, Po, and At.

Estimated code review effort

🎯 1 (Trivial) | ⏱️ ~3 minutes

🚥 Pre-merge checks | ✅ 5

✅ Passed checks (5 passed)

Check name	Status	Explanation
Title check	✅ Passed	The title clearly matches the main change: restoring missing onsite energy entries for Tc, La, Po, and At.
Description check	✅ Passed	The description covers the problem, changes, and testing, but it omits several required template sections like scope, risk, and merge decision.
Docstring Coverage	✅ Passed	No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check.
Linked Issues check	✅ Passed	Check skipped because no linked issues were found for this pull request.
Out of Scope Changes check	✅ Passed	Check skipped because no linked issues were found for this pull request.

✨ Finishing Touches

🧪 Generate unit tests (beta)

• Create PR with unit tests

---

Thanks for using CodeRabbit! It's free for OSS, and your support helps us grow. If you like it, consider giving us a shout-out.

❤️ Share

• X
• Mastodon
• Reddit
• LinkedIn

_{Comment @coderabbitai help to get the list of available commands.}