From 062d1a2cca973ba4ad9a18020498d65464eae67b Mon Sep 17 00:00:00 2001 From: Xiao Chen Date: Tue, 8 Sep 2026 20:33:19 +0800 Subject: [PATCH] docs: synchronize public pages with v0.3.1 --- REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS.md | 6 +-- REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS_zh-CN.md | 6 +-- manifests/FILE_INVENTORY.md | 10 ++--- manifests/sha256-manifest.json | 22 +++++----- manuscripts/PUBLICATION_POSITIONING_EN.md | 2 +- project/README.md | 2 +- software/scripts/validate_release_package.py | 44 ++++++++++++++++++++ 7 files changed, 68 insertions(+), 24 deletions(-) diff --git a/REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS.md b/REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS.md index e9cf817..6437dc8 100644 --- a/REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS.md +++ b/REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS.md @@ -8,7 +8,7 @@ This guide is for readers who know quantum chemistry but do not need prior exper > AI4OrgChem is an independent computational reconstruction and evidence-assessment project, not an institutional certification or an AI vote on scientific truth. AI supports protocol management, evidence tracing, and engineering. Energy signs, numerical results, and classifications come from explicit quantum-chemical definitions and frozen computational evidence. -> **Current stable review object:** [`v0.3.0`](https://github.com/CCcolab/AI4OrgChem/releases/tag/v0.3.0). GitHub's **Code → Download ZIP** is a mutable snapshot of the current `main` branch. For reproducible scientific review or citation, use the complete Release package and verify its published SHA-256. +> **Current stable review object:** [`v0.3.1`](https://github.com/CCcolab/AI4OrgChem/releases/tag/v0.3.1). GitHub's **Code → Download ZIP** is a mutable snapshot of the current `main` branch. For reproducible scientific review or citation, use the complete Release package and verify its published SHA-256. ## 1. Read the repository as a paper with expandable supporting information @@ -122,7 +122,7 @@ Machine learning and the evidence agent form a separate engineering layer. MACE, | WP5 | External clean Agent replay | Reaches M2-scoped maturity for one whitelisted replay; it does not expose the full external-model session or automatically raise R1–R3 | | WP6 | Fixed tag, complete archive, hashes, CI, and post-tag clean verification | Fixes publication identity without generating a new scientific sign | -See the [`v0.3.0` scientific-closure entry](science-v0.3/README.md) and the [post-release erratum](project/V0.3.0_POST_RELEASE_ERRATUM_2026-09-08.md). The immutable release remains unchanged; current `main` adds the qualified P14 correction, the source-2007 P11-B planar recalculation, and the P05 seven-angle continuation, and reports thirteen consistent plus one partially consistent proposition. +See the [`v0.3.1` release notes](RELEASE_NOTES_v0.3.1.md) for the current evidence state. The [`v0.3.0` scientific-closure entry](science-v0.3/README.md) and its [post-release erratum](project/V0.3.0_POST_RELEASE_ERRATUM_2026-09-08.md) remain available as historical records. The fixed `v0.3.1` package incorporates the qualified P14 correction, the source-2007 P11-B planar recalculation, the P05 seven-angle continuation, and the P07 same-Hamiltonian path audit, and reports thirteen consistent plus one partially consistent proposition. ## 5. Examine the P11 correction, the remaining P12 partial result, and the P14 correction @@ -166,7 +166,7 @@ Failure of any one check is sufficient reason to reject the corresponding strong ## 7. Optional: five copy-and-paste consistency checks -These commands do not rerun expensive quantum chemistry. Until `v0.3.1` is released, clone or download current `main` and read the post-release erratum; the immutable `v0.3.0` package predates this correction. Enter the root containing `README.md` and `software/`. With Python 3.12, run: +These commands do not rerun expensive quantum chemistry. Download the fixed [`v0.3.1` Release package](https://github.com/CCcolab/AI4OrgChem/releases/tag/v0.3.1), verify its SHA-256, and enter the extracted root containing `README.md` and `software/`. With Python 3.12, run: ```bash python software/scripts/validate_public_evidence.py diff --git a/REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS_zh-CN.md b/REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS_zh-CN.md index a07ec8d..c0a5c16 100644 --- a/REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS_zh-CN.md +++ b/REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS_zh-CN.md @@ -8,7 +8,7 @@ > 本项目提供的是“独立计算重构与证据评估”，不是机构认证，也不是用AI投票决定科学结论。AI负责组织协议、追踪证据和辅助工程；能量符号、数值与命题判定来自明确的量子化学定义和冻结计算证据。 -> **当前稳定审阅对象：** [`v0.3.0`](https://github.com/CCcolab/AI4OrgChem/releases/tag/v0.3.0)。GitHub的 **Code → Download ZIP** 是可能随维护变化的`main`分支快照；正式科学复核或引用请使用Release完整包，并核验其中公布的SHA-256。 +> **当前稳定核验对象：** [`v0.3.1`](https://github.com/CCcolab/AI4OrgChem/releases/tag/v0.3.1)。GitHub的 **Code → Download ZIP** 是可能随维护变化的`main`分支快照；正式科学复核或引用请使用Release完整包，并核验其中公布的SHA-256。 ## 一、先把项目理解成一篇带有可展开补充材料的论文 @@ -125,7 +125,7 @@ report.md：数值如何支持或限制命题 | WP5 | 外部洁净Agent重放 | 达到单一白名单任务的M2-scoped工程成熟度，不自动提高R1–R3 | | WP6 | 固定标签、完整包、哈希、CI与标签后洁净复验 | 固定发布身份，不生成新的科学符号 | -完整状态见[`v0.3.0`科学闭合说明](science-v0.3/README.md)及[发布后勘误](project/V0.3.0_POST_RELEASE_ERRATUM_2026-09-08.md)。不可变发布包保持不变；当前`main`增加P14合格生产优化、P11-B source-2007全平面复算和P05七角度增强，统计为13项一致和1项部分一致。 +当前证据状态见[`v0.3.1`发布说明](RELEASE_NOTES_v0.3.1.md)。[`v0.3.0`科学闭合说明](science-v0.3/README.md)及其[发布后勘误](project/V0.3.0_POST_RELEASE_ERRATUM_2026-09-08.md)继续作为历史记录保留。固定的`v0.3.1`包已经纳入P14合格生产证据、P11-B source-2007全平面复算、P05七角度连续序列和P07同哈密顿量路径审计，统计为13项一致和1项部分一致。 ## 五、重点检查P11复算、仍为部分一致的P12及P14整改 @@ -169,7 +169,7 @@ P11说明负面结果不会被隐藏，但在识别并补齐遗漏的源方法 ## 七、可选：复制五条命令做机器一致性检查 -这一步不重算昂贵量子化学，只检查公开证据包是否完整、自洽且未被静默修改。在`v0.3.1`发布前，请克隆或下载当前`main`并同时阅读发布后勘误；不可变的`v0.3.0`包早于本次修正。进入包含`README.md`和`software/`的根目录，使用Python 3.12依次运行： +这一步不重算昂贵量子化学，只检查公开证据包是否完整、自洽且未被静默修改。请下载固定的[`v0.3.1` Release完整包](https://github.com/CCcolab/AI4OrgChem/releases/tag/v0.3.1)，核验SHA-256后，进入包含`README.md`和`software/`的解压根目录，使用Python 3.12依次运行： ```bash python software/scripts/validate_public_evidence.py diff --git a/manifests/FILE_INVENTORY.md b/manifests/FILE_INVENTORY.md index 45967c8..904baf3 100644 --- a/manifests/FILE_INVENTORY.md +++ b/manifests/FILE_INVENTORY.md @@ -152,7 +152,7 @@ | `figures/social-preview.png` | project-figure | 1273242 | `9f0d9ab3f77ed1fd3ef94b05e62cfedf5e2803c93d72ce9a469360594b9ba199` | | `LICENSE` | repository-root | 11357 | `4135cedb444c19860a53c85dc984b9c0a9644cba632c8ef44c45cbb1f88699b2` | | `manuscripts/P01-P14_evidence_matrix_zh-CN.md` | manuscript | 6099 | `c0bbb8576a328b33319fe635ea27f1f27a7439cfa0e81d12ad411bde39fada05` | -| `manuscripts/PUBLICATION_POSITIONING_EN.md` | manuscript | 2360 | `a1d53bca4f1ed7962bf194da6d8469d134b7eb50411ae03cade956a6a5bcd276` | +| `manuscripts/PUBLICATION_POSITIONING_EN.md` | manuscript | 2446 | `342cfa1425a65983ef9539968215e63bbb5083922f03ba75ca870ea40ce7f254` | | `manuscripts/PUBLICATION_POSITIONING_zh-CN.md` | manuscript | 1928 | `cb6026568431b75ba179c1089923ab225bf67d514d8b537781cf931a6e86c252` | | `manuscripts/README.md` | manuscript | 236 | `f7b32245c124593d8d28fc8ecb199c650c0213b9e3ae18cb4728dfe88215447a` | | `NOTICE` | repository-root | 908 | `782f9e250566e483860e03f6802a961adbf241839271d1c5bb5992e25dab8198` | @@ -160,7 +160,7 @@ | `project/P01-P14_MASTER_TABLE_zh-CN.md` | project-narrative | 12907 | `53e04a8b11f20e19771a9b6b46d7cce2a05d02baf3338719afabd1e62774fca6` | | `project/POST_REMEDIATION_RESPONSE_2026-09-01_zh-CN.md` | project-narrative | 5886 | `60b564d21f5d1c8c21a523a276da0ad95a8932bef2ddd14d6bbee53f0673fb8c` | | `project/PROJECT_BACKGROUND_zh-CN.md` | project-narrative | 1077 | `376edd3d1e88e520c1924f7f2d4ce1d6c6c0433168096005e4a54d17bb1e1f21` | -| `project/README.md` | project-narrative | 1093 | `222195347855e94e0aa42cd7e4a6c7912789d4f95fb51d0e2088275a13b612be` | +| `project/README.md` | project-narrative | 1199 | `62589c9dcb65530f81a797d6ed959ee87b627e5d9b12d3f38a8d802ef0d524b3` | | `project/RESEARCH_ITEMS_zh-CN.md` | project-narrative | 1939 | `508c64832f3b075a9d073e33badd35be764012eebb94624fc7966fa2b03b143f` | | `project/RESEARCH_VALUE_zh-CN.md` | project-narrative | 1319 | `7308230ee6f5dd7009de88e0483b3ff298baa2a438d8f99fc010103e24b80c5b` | | `project/V0.3.0_POST_RELEASE_ERRATUM_2026-09-08.md` | project-narrative | 7037 | `2ea92085a7bab6b235f75ca06bb27b97162d00656395f879309da42a48df3c9d` | @@ -177,8 +177,8 @@ | `reproducibility/wsl/activate-ai4orgchem-public.sh` | reproducibility | 1475 | `5361fab00ebc6c614dfc191fffb4fb5c1eb0690ab862ad27000359347709cb2e` | | `reproducibility/wsl/ai4orgchem-verify` | reproducibility | 929 | `7eec73ec0269e9549a238707c6edf792a3bbae8161b72d714ba84abe3c43dc92` | | `reproducibility/wsl/README.md` | reproducibility | 1742 | `afb4d76e6f525e4b55036a446867d6ecc47b1657d7f17f6303062f4031ad832c` | -| `REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS.md` | repository-root | 18321 | `45b0ab5659df6820720ff0a2502bc4c233e4857a63078bb330d6d0051d2ac802` | -| `REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS_zh-CN.md` | repository-root | 15182 | `1c11ba0cb58c6cc489189cbc0df41007ed0a2020333611440285452cd9a05960` | +| `REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS.md` | repository-root | 18449 | `fd738254907ffad872e178319dbfccd0159f10e5a33ed6c69971d0ebbb369ae2` | +| `REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS_zh-CN.md` | repository-root | 15293 | `46eb9b5f74d88b304f696d09c40e3b23785adfdf8197bd649bae71c4ae438853` | | `science-v0.2/configs/science_v0.2/agent_run_bundle.schema.json` | science-v0.2-evidence | 2722 | `aa46286cc01b24cda839664d1e660f5849962586748ee03007c257834dd9e96d` | | `science-v0.2/configs/science_v0.2/blind_bundle.schema.json` | science-v0.2-evidence | 1521 | `e95784f19fc17a16995373d3d92742c084b2c5936f66b8fbeb4941210e136152` | | `science-v0.2/configs/science_v0.2/claim_estimand_registry.json` | science-v0.2-evidence | 9646 | `105c0ba488fd1000f746e32e248e7a383f88a30587113b2755276c7d5b685ecf` | @@ -538,7 +538,7 @@ | `software/scripts/validate_p14_evidence.py` | software-or-test | 7143 | `247b86aeb91a011df2488e38e11dd400a07d816462aa8bf0188a477424aee732` | | `software/scripts/validate_p14_memory_controlled_conditional_scf.py` | software-or-test | 7217 | `4ae13c258052395142c8c0f2b24271ee63d51535c2c4dff181d29f93fce8e655` | | `software/scripts/validate_public_evidence.py` | software-or-test | 5172 | `ced1880f597f343bff982604061921a5c351a0a89979018cdb56c2ab3e38a2a2` | -| `software/scripts/validate_release_package.py` | software-or-test | 13931 | `cecdeee9bd05770ff6ceba9e9e6aad0c53d0d1985d8e36889f7a15aa3837c6f9` | +| `software/scripts/validate_release_package.py` | software-or-test | 15751 | `0fae21e2f399b430af00e4f91d3422903252fd0bfb6a3c9ee4aa04874c0a40cd` | | `software/scripts/validate_science_v02_wp0_public.py` | software-or-test | 4620 | `a19dac553fc29bd92f07e36bde059e7f13777e00654fc4bf45f7084b5f0bb411` | | `software/scripts/validate_wsl_release.py` | software-or-test | 3690 | `9ef2ef7ffe4fc654751268474142c54e0d79f695684a9167b267dbbe3646dcd6` | | `software/src/ai4orgchem/lfmo/__init__.py` | software-or-test | 1385 | `6fb72d30002525c94773ee7fb0a2a6ee73f38388e204de6c18817df95d88a438` | diff --git a/manifests/sha256-manifest.json b/manifests/sha256-manifest.json index 87c5234..4f0344c 100644 --- a/manifests/sha256-manifest.json +++ b/manifests/sha256-manifest.json @@ -871,7 +871,7 @@ "path": "manifests/FILE_INVENTORY.md", "artifact_role": "repository-root", "bytes": 89443, - "sha256": "8522d8bfa28ee7435539418b337634f1621eda60bf01c86bda45a4a4b5e16e36" + "sha256": "8101ffb75c1e09545f6b76738b770abc20ec3762ee06abbe2d61d72caa7890f6" }, { "path": "manuscripts/P01-P14_evidence_matrix_zh-CN.md", @@ -882,8 +882,8 @@ { "path": "manuscripts/PUBLICATION_POSITIONING_EN.md", "artifact_role": "manuscript", - "bytes": 2360, - "sha256": "a1d53bca4f1ed7962bf194da6d8469d134b7eb50411ae03cade956a6a5bcd276" + "bytes": 2446, + "sha256": "342cfa1425a65983ef9539968215e63bbb5083922f03ba75ca870ea40ce7f254" }, { "path": "manuscripts/PUBLICATION_POSITIONING_zh-CN.md", @@ -930,8 +930,8 @@ { "path": "project/README.md", "artifact_role": "project-narrative", - "bytes": 1093, - "sha256": "222195347855e94e0aa42cd7e4a6c7912789d4f95fb51d0e2088275a13b612be" + "bytes": 1199, + "sha256": "62589c9dcb65530f81a797d6ed959ee87b627e5d9b12d3f38a8d802ef0d524b3" }, { "path": "project/RESEARCH_ITEMS_zh-CN.md", @@ -1032,14 +1032,14 @@ { "path": "REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS.md", "artifact_role": "repository-root", - "bytes": 18321, - "sha256": "45b0ab5659df6820720ff0a2502bc4c233e4857a63078bb330d6d0051d2ac802" + "bytes": 18449, + "sha256": "fd738254907ffad872e178319dbfccd0159f10e5a33ed6c69971d0ebbb369ae2" }, { "path": "REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS_zh-CN.md", "artifact_role": "repository-root", - "bytes": 15182, - "sha256": "1c11ba0cb58c6cc489189cbc0df41007ed0a2020333611440285452cd9a05960" + "bytes": 15293, + "sha256": "46eb9b5f74d88b304f696d09c40e3b23785adfdf8197bd649bae71c4ae438853" }, { "path": "science-v0.2/configs/science_v0.2/agent_run_bundle.schema.json", @@ -3198,8 +3198,8 @@ { "path": "software/scripts/validate_release_package.py", "artifact_role": "software-or-test", - "bytes": 13931, - "sha256": "cecdeee9bd05770ff6ceba9e9e6aad0c53d0d1985d8e36889f7a15aa3837c6f9" + "bytes": 15751, + "sha256": "0fae21e2f399b430af00e4f91d3422903252fd0bfb6a3c9ee4aa04874c0a40cd" }, { "path": "software/scripts/validate_science_v02_wp0_public.py", diff --git a/manuscripts/PUBLICATION_POSITIONING_EN.md b/manuscripts/PUBLICATION_POSITIONING_EN.md index 3380474..a41e83f 100644 --- a/manuscripts/PUBLICATION_POSITIONING_EN.md +++ b/manuscripts/PUBLICATION_POSITIONING_EN.md @@ -13,7 +13,7 @@ Without using the monograph's original program code, AI4OrgChem used AI-assisted 1. Fourteen proposition-level, reproducible and falsifiable evidence chains were produced. 2. Several tested systems contradict the use of conjugative stabilization/planarization and steric destabilization as universally sufficient explanations. 3. State-specific LFMO comparisons provide an operational analysis distinct from ordinary relaxed RHF total-energy differences. -4. Three partially consistent outcomes were retained, demonstrating that the workflow was not designed as one-way advocacy. +4. The partially consistent P12 result, the superseded P11 fixed-geometry result, and the P14 review-defect-and-repair trail remain public, demonstrating that the workflow was not designed as one-way advocacy. 5. AI assisted protocol execution, data organization, verification, generalization and explanation; the scientific evidence remains quantum-chemical and definition-dependent. ## Claims not supported diff --git a/project/README.md b/project/README.md index 3c399e3..9ea6114 100644 --- a/project/README.md +++ b/project/README.md @@ -9,4 +9,4 @@ GitHub 首页和项目材料围绕四个核心部分组织： 3. **研究价值**：可证伪化、LFMO证据链、经典启发式范围检验和AI4S方法学； 4. **项目成就（成果）**：十四项结论、关键数值、独立软件、AI泛化和证据Agent。 -本目录保存上述四部分的当前中文正式文本及P01–P14主表。2026-09-01历史整改响应见[`POST_REMEDIATION_RESPONSE_2026-09-01_zh-CN.md`](POST_REMEDIATION_RESPONSE_2026-09-01_zh-CN.md)；2026-09-08对P14证据资格及Agent成熟度的当前修正见[`V0.3.0_POST_RELEASE_ERRATUM_2026-09-08.md`](V0.3.0_POST_RELEASE_ERRATUM_2026-09-08.md)。双语发布定位见 `../manuscripts/PUBLICATION_POSITIONING_EN.md` 和 `../manuscripts/PUBLICATION_POSITIONING_zh-CN.md`。 +本目录保存上述四部分的当前中文正式文本及P01–P14主表。当前固定核验对象及13+1证据状态见[`v0.3.1`发布说明](../RELEASE_NOTES_v0.3.1.md)。2026-09-01整改响应见[`POST_REMEDIATION_RESPONSE_2026-09-01_zh-CN.md`](POST_REMEDIATION_RESPONSE_2026-09-01_zh-CN.md)；2026-09-08的P14发布后勘误见[`V0.3.0_POST_RELEASE_ERRATUM_2026-09-08.md`](V0.3.0_POST_RELEASE_ERRATUM_2026-09-08.md)，二者均作为历史审计记录保留。双语发布定位见 `../manuscripts/PUBLICATION_POSITIONING_EN.md` 和 `../manuscripts/PUBLICATION_POSITIONING_zh-CN.md`。 diff --git a/software/scripts/validate_release_package.py b/software/scripts/validate_release_package.py index c788db7..254fff0 100644 --- a/software/scripts/validate_release_package.py +++ b/software/scripts/validate_release_package.py @@ -299,6 +299,49 @@ def validate_computation_guide(failures: list[str]) -> None: failures.append("README must distinguish canonical runtime from mathematical necessity") +def validate_current_release_alignment(failures: list[str]) -> None: + current_release = "v0.3.1" + release_facing = ( + ROOT / "README.md", + ROOT / "README_zh-CN.md", + ROOT / "REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS.md", + ROOT / "REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS_zh-CN.md", + ROOT / "RELEASE_NOTES_v0.3.1.md", + ) + for path in release_facing: + relative = path.relative_to(ROOT).as_posix() + if not path.is_file(): + failures.append(f"release-facing file missing: {relative}") + continue + if current_release not in path.read_text(encoding="utf-8"): + failures.append(f"release-facing file does not name {current_release}: {relative}") + + stale_phrases = { + ROOT / "REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS.md": ( + "Current stable review object:** [`v0.3.0`", + "Until `v0.3.1` is released", + ), + ROOT / "REVIEW_GUIDE_FOR_QUANTUM_CHEMISTS_zh-CN.md": ( + "当前稳定审阅对象：** [`v0.3.0`", + "在`v0.3.1`发布前", + ), + ROOT / "manuscripts" / "PUBLICATION_POSITIONING_EN.md": ( + "Three partially consistent outcomes", + ), + } + for path, phrases in stale_phrases.items(): + text = path.read_text(encoding="utf-8") + for phrase in phrases: + if phrase in text: + failures.append( + f"stale current-release wording in {path.relative_to(ROOT).as_posix()}: {phrase}" + ) + + citation = yaml.safe_load((ROOT / "CITATION.cff").read_text(encoding="utf-8")) + if not isinstance(citation, dict) or str(citation.get("version")) != "0.3.1": + failures.append("CITATION.cff version must match current release 0.3.1") + + def main() -> int: failures: list[str] = [] manifest_rows = 0 @@ -370,6 +413,7 @@ def main() -> int: validate_workflow(failures) validate_computation_guide(failures) + validate_current_release_alignment(failures) result = { "status": "PASS" if not failures else "FAIL", "repository_files": len(files),