Öffentliches Register
Software-GesundheitsberichtSchema 0.30.0 · Metriken 2.3.1 · 2026-08-04 02:23 UTC

MolSSI / QCElemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

PythonBSD-3-Clause★ 196 Sterne⑂ 78 Forksseit Aug. 2018Auf GitHub ansehen ↗

MolSSI/QCElemental erreicht einen Gesundheitsindex von 88 von 100 und liegt damit im Bereich Exzellent. Am stärksten schneidet es bei Engineering Quality (92/100) ab, am schwächsten bei AI Readiness (41/100). Zuletzt heute aktualisiert. 2 Mitwirkende tragen den Großteil der jüngsten Arbeit.

88
gesamt / 100
Exzellent

Software-Gesundheitsindex

Metriken werden auf einer standardisierten Skala von 1–100 in gewichtete Kategorien gruppiert. Der Gesamtwert beginnt als ihr gewichtetes Mittel, kalibriert auf die Verteilung des öffentlichen Registers, sodass die Stufen Perzentilbedeutung tragen; sobald öffentliche Evidenz die Richtlinie für Hochrisikojurisdiktionen auslöst, wird die Bewertung angepasst und erhält die Obergrenze Gefährdet von 34.

88
Außergewöhnlich93-100Die Spitzengruppe des Registers (≈ obere 5 %); erfüllt im Wesentlichen alle geprüften Kriterien
Exzellent80-92Durchgehend stark; geringfügige Lücken
Gut65-79Gesund; Lücken sind begrenzt und beherrschbar
Mittel50-64Akzeptabel mit deutlichen Lücken; Überprüfung empfohlen
Schwach35-49Wesentliche Schwächen in mehreren Bereichen
Gefährdet20-34Erhebliche Schwächen; eine Übernahme erfordert Vorsicht
Kritisch1-19Schwerwiegende Probleme (aufgegeben, nur ein Maintainer, keine Hygiene)
VitalitätCommunity &VerbreitungNachhaltigkeit &GovernanceEngineering-QualitätSicherheitAI Readiness

Bewertungsprofil

Jede Achse ist eine Kategorie. Die Form zählt mehr als der Durchschnitt — ein gesundes Projekt füllt die gesamte Fläche, während ein Profil aus Spitzen und Kratern bedeutet, dass Stärke in einer Dimension Risiken in einer anderen verdeckt.

Der gewichtete Gesamtwert 74 wird auf der veröffentlichten Indexskala auf 88 kalibriert (Register-Kalibrierung 2026-08-02).

Eigentümerschaft

149 Follower59 öffentliche Reposseit März 2017

Dieses Repository wird von einer Organisation getragen — geteilte, rechenschaftspflichtige Trägerschaft, die jeden einzelnen Maintainer überdauern kann.

Paket-Ökosysteme

RegistryPaketVersionDownloads / MonatVersionenZuletzt veröffentlicht
PyPIqcelemental0.50.4-59vor 41 Tagen

Metriken nach Kategorie

Vitalität

Lebt das Projekt — wird Code geschrieben und werden Releases ausgeliefert?

83Exzellent · 21 % des Gesamtindex
Wie die Bewertung erfolgt
36/36Push-Aktualität — letzter Push vor 0 Tagen
11.8/36Commit-Rhythmus — 17/52 Wochen mit Commits
13.1/18Commit-Volumen — 28 Commits im letzten Jahr
10/10OpenSSF Scorecard: Maintained — 30 commit(s) and 1 issue activity found in the last 90 days -- score normalized to 10
Verwendete Eingangsdaten
commits_last_year28
human_commit_share0,99
days_since_last_push0
active_weeks_last_year17

Release-Disziplin

100Außergewöhnlich
Wie die Bewertung erfolgt
27/27Liefert Releases aus — 61 Releases veröffentlicht
36/36Release-Aktualität — letztes Release vor 41 Tagen
27/27Release-Rhythmus — ein Release etwa alle 14,7 Tage
0/10OpenSSF Scorecard: Signed-Releases — keine Daten
Verwendete Eingangsdaten
releases_count61
latest_release_tagv0.50.4
releases_from_tagsnein
days_since_latest_release41
mean_days_between_releases14,7
Von der Bewertung ausgeschlossen (keine Daten oder nicht anwendbar): OpenSSF Scorecard: Signed-Releases. Die verbleibenden Gewichte wurden renormalisiert.

Community & Verbreitung

Hat das Projekt Nutzer, Downloads, Aufmerksamkeit und ein einladendes Umfeld für Beitragende?

66Gut · 17 % des Gesamtindex
Wie die Bewertung erfolgt
37.1/60Stars — 196 Stars
15.7/25Forks — 78 Forks
4.3/15Watcher — 7 Watcher
Verwendete Eingangsdaten
forks78
stars196
watchers7
growth_stateunverified
growth_factor_pct100
growth_unverified_reasonno_history
Wie die Bewertung erfolgt
22.5/22.5README
22.5/22.5Lizenz — anerkannte Lizenz (BSD-3-Clause)
18/18CONTRIBUTING-Leitfaden
0/13.5Verhaltenskodex
0/7.2Issue-Vorlage
6.3/6.3PR-Vorlage
Verwendete Eingangsdaten
has_readmeja
has_licenseja
readme_badges5
has_contributingja
has_issue_templatenein
has_code_of_conductnein
readme_badge_servicesshields.io
has_pull_request_templateja

Nachhaltigkeit & Governance

Überdauert das Projekt die Menschen, die es tragen — Bus-Faktor, Reaktionsfähigkeit, Trägerschaft und Paketpflege?

72Gut · 23 % des Gesamtindex
Wie die Bewertung erfolgt
25.2/54Bus-Faktor — 2 Beitragende decken die Hälfte aller Commits ab
13.3/22.5Commit-Verteilung — wichtigste beitragende Person verfasste 41 % der Commits
13.5/13.5Breite der Beitragenden — 33 Beitragende
10/10OpenSSF Scorecard: Contributors — project has 16 contributing companies or organizations
Verwendete Eingangsdaten
bus_factor2
contributors_sampled33
top_contributor_share0,408
Wie die Bewertung erfolgt
24/42Issue-Lösungsquote — 57 % der Issues geschlossen
28.2/30PR-Annahme — 281/299 entschiedene PRs gemergt
0/13Newcomer PR acceptance — kein PR eines Erstbeitragenden in 30 Tagen entschieden
1.5/15OpenSSF Scorecard: Code-Review — Found 4/30 approved changesets -- score normalized to 1
Verwendete Eingangsdaten
merged_prs281
open_issues39
closed_issues52
prs_merged_7d2
prs_decided_7d2
prs_merged_30d2
prs_decided_30d2
issue_closed_ratio0,571
closed_unmerged_prs18
first_time_authors_30d0
first_time_prs_merged_30d0
first_time_prs_decided_30d0
Von der Bewertung ausgeschlossen (keine Daten oder nicht anwendbar): newcomer_pr_acceptance. Die verbleibenden Gewichte wurden renormalisiert.
Wie die Bewertung erfolgt
30/30Organisatorische Trägerschaft — im Besitz einer Organisation
0/20Verifizierte Domain
15.6/25Reichweite des Inhabers — 149 Follower von MolSSI
24.9/25Kontohistorie — 59 öffentliche Repos, Kontoalter ca. 9 Jahre
Verwendete Eingangsdaten
followers149
owner_typeOrganization
is_verified
owner_loginMolSSI
public_repos59
account_age_days3.437

Paketpflege

100Außergewöhnlich
Wie die Bewertung erfolgt
25/25Veröffentlicht & auflösbar — 1 Paket(e) auf pypi
35/35Veröffentlichungsaktualität — letzte Veröffentlichung vor 41 Tagen
20/20Versionshistorie — 59 veröffentlichte Versionen
20/20Nicht veraltet — aktiv, nicht veraltet oder zurückgezogen
Verwendete Eingangsdaten
packagesqcelemental
ecosystemspypi
any_deprecatednein
min_days_since_publish41

Engineering-Qualität

Sind grundlegende Engineering- und Dokumentationspraktiken vorhanden?

92Exzellent · 19 % des Gesamtindex

Engineering-Praktiken

94Außergewöhnlich
Wie die Bewertung erfolgt
24/24CI-Workflows — 4 Workflow(s)
24/24Tests vorhanden
16/16Linter-Konfiguration
9.6/9.6Pre-Commit-Hooks
0/6.4.editorconfig
20/20OpenSSF Scorecard: CI-Tests — 7 out of 7 merged PRs checked by a CI test -- score normalized to 10
Verwendete Eingangsdaten
has_cija
has_testsja
has_editorconfignein
has_linter_configja
has_precommit_configja

Dokumentation

90Exzellent
Wie die Bewertung erfolgt
30/30README
25/25Dokumentationsverzeichnis
15/15Dokumentations-/Homepage-Site — https://molssi.github.io/QCElemental/
10/10Repository-Beschreibung
10/10Topics — 9 Topics
0/10Wiki
Verwendete Eingangsdaten
topicspython, chemistry, physical-constant, periodic-table, standards, nist, codata, computational-chemistry, quantum-chemistry
has_wikinein
homepagehttps://molssi.github.io/QCElemental/
has_readmeja
has_docs_dirja
has_descriptionja

Sicherheit

Sind die sichtbaren Sicherheits- und Lieferkettenpraktiken belastbar, ohne ungeklärte Exposition gegenüber Hochrisikojurisdiktionen?

63Mittel · 16 % des Gesamtindex
Wie die Bewertung erfolgt
7.5/7.5Binary-Artifacts — no binaries found in the repo
0/7.5Branch-Protection — keine Daten
2.5/2.5CI-Tests — 7 out of 7 merged PRs checked by a CI test -- score normalized to 10
0/2.5CII-Best-Practices — no effort to earn an OpenSSF best practices badge detected
0.8/7.5Code-Review — Found 4/30 approved changesets -- score normalized to 1
2.5/2.5Contributors — project has 16 contributing companies or organizations
10/10Dangerous-Workflow — no dangerous workflow patterns detected
0/7.5Dependency-Update-Tool — no update tool detected
0/5Fuzzing — project is not fuzzed
2.5/2.5Lizenz — license file detected
7.5/7.5Maintained — 30 commit(s) and 1 issue activity found in the last 90 days -- score normalized to 10
0/5Packaging — keine Daten
0/5Pinned-Dependencies — dependency not pinned by hash detected -- score normalized to 0
5/5SAST — SAST tool is run on all commits
0/5Security-Policy — security policy file not detected
0/7.5Signed-Releases — keine Daten
0/7.5Token-Permissions — detected GitHub workflow tokens with excessive permissions
7.5/7.5Vulnerabilities — 0 existing vulnerabilities detected
Verwendete Eingangsdaten
sourceopenssf_scorecard
checks_evaluated15
scorecard_versionv5.5.0
checks_inconclusive3
scorecard_aggregate5,4
Von der Bewertung ausgeschlossen (keine Daten oder nicht anwendbar): branch_protection, packaging, signed_releases. Die verbleibenden Gewichte wurden renormalisiert.

Abhängigkeits-Advisories

100Außergewöhnlich
Wie die Bewertung erfolgt
35/35Direkte Abhängigkeiten ohne bekannte Advisories — keine direkte Abhängigkeit trägt ein bekanntes Advisory
25/25Indirekte Abhängigkeiten ohne bekannte Advisories — keine indirekte Abhängigkeit trägt ein bekanntes Advisory
0/40Keine offenen Advisories — kein Advisory trägt ein Veröffentlichungsdatum
Verwendete Eingangsdaten
sourceosv
advisories0
affected_packages0
assessed_packages10
unassessed_packages0
affected_by_severitynone
direct_affected_packages0
Von der Bewertung ausgeschlossen (keine Daten oder nicht anwendbar): Keine offenen Advisories. Die verbleibenden Gewichte wurden renormalisiert. Abgeglichen wurde die Laufzeit-Abhängigkeitshülle von pypi:qcelemental@0.50.4 — das, was die Installation des veröffentlichten Pakets nach sich zieht — mit 10 Paketen. Erreichbarkeit wird nicht analysiert.

AI Readiness

Wie gut ist das Repository dafür ausgestattet, mit KI-Coding-Agenten entwickelt und gepflegt zu werden? Trägt ein bewusst kleines Gewicht (4 %): Agenten-Tooling ist ein echtes Pflegesignal, doch ein Repository ohne jedes Signal kann weiterhin 100/100 erreichen.

41Schwach · 4 % des Gesamtindex
Wie die Bewertung erfolgt
0/45Agentenanweisungen — keine CLAUDE.md / AGENTS.md / Editor-Regeln
0/15Maschinenlesbare Doku (llms.txt)
40/40Lesbare Commit-Historie — 75 von 99 menschlichen Commits benennen ihre Absicht (strukturierter Betreff oder erläuternder Text)
Verwendete Eingangsdaten
has_llms_txtnein
legible_history_share0,758
agent_instruction_files
agent_instruction_max_bytes
Wie die Bewertung erfolgt
0/18Bootstrap mit einem Befehl
22/22Automatisierte Tests
11/11Lint-/Format-Konfiguration
0/11Statische Typprüfung
0/10Reproduzierbare Umgebung
4/10Belegte Agentenpraxis — 2 der letzten 100 Commits von Agenten verfasst oder ihnen zugeschrieben
0/8Automatisierte Wartung — keine automatisierten Abhängigkeits-Updates beobachtet
0/10OpenSSF Scorecard: Pinned-Dependencies — dependency not pinned by hash detected -- score normalized to 0
Verwendete Eingangsdaten
has_nixnein
has_testsja
lockfiles
has_dockerfilenein
typed_languagenein
bootstrap_files
has_devcontainernein
has_linter_configja
typecheck_configs
agent_commit_share0,02
toolchain_manifests
dependency_bot_commit_share0
Wie die Bewertung erfolgt
0/45Typprüfbarer Code — Python ohne Typprüfungs-Konfiguration
51.3/55Handhabbare Dateigrößen — 8/118 Quelldateien über 60 KB
Verwendete Eingangsdaten
primary_languagePython
largest_source_bytes117.798
source_files_sampled118
oversized_source_files8

Eckdaten

196GitHub-Sterne
33Mitwirkende
28Commits, letzte 12 Monate
0Tage seit letztem Push
61Releases
2Bus-Faktor
39offene Issues
PyPIPaket-Ökosysteme

Warnungen zur Datenerhebung

  • Star history unavailable: GitHub GraphQL error: Resource not accessible by personal access token

Weitere Details

Stern- und Fork-Verlauf 0 ★ / 78 ⇿
0Sterne
78Forks
58Releases

Wann jeder Stern und Fork hinzugefügt wurde, von GitHub erfasst und nach Tagen gruppiert. Das kumulierte Wachstum steht direkt über den täglichen Zugängen, aus denen es besteht, sodass beide gegeneinander lesbar sind: stetiger organischer Zuwachs sieht ganz anders aus als ein abrupter, kurzlebiger Ausschlag. Wo dieser Unterschied messbar ist, wird er als Wachstumsauthentizität ausgewiesen.

0204060807772018-112022-092026-07
Major 0Minor 30Patch 23

Jeder Punkt umfasst 8 Tage.

OpenSSF Scorecard 5.4 / 10
5.4Gesamtwert

Unabhängige, werkzeugneutrale Sicherheitsbewertung durch das quelloffene OpenSSF Scorecard. Jede Prüfung honoriert eine Sicherheits-Praxis, nicht das Werkzeug eines bestimmten Anbieters. Prüfungen, die Scorecard nicht ermitteln konnte, sind mit k. A. markiert und vom Sicherheitswert ausgeschlossen (nie als null gezählt).Scorecard v5.5.0 · 2026-08-04 02:22 UTC

10Binary-Artifactsno binaries found in the repo
k. A.Branch-Protectioninternal error: error during branchesHandler.setup: internal error: some github tokens can't read classic branch protection rules: https://github.com/ossf/scorecard-action/blob/main/docs/authentication/fine-grained-auth-token.md
10CI-Tests7 out of 7 merged PRs checked by a CI test -- score normalized to 10
0CII-Best-Practicesno effort to earn an OpenSSF best practices badge detected
1Code-ReviewFound 4/30 approved changesets -- score normalized to 1
10Contributorsproject has 16 contributing companies or organizations
10Dangerous-Workflowno dangerous workflow patterns detected
0Dependency-Update-Toolno update tool detected
0Fuzzingproject is not fuzzed
10Licenselicense file detected
10Maintained30 commit(s) and 1 issue activity found in the last 90 days -- score normalized to 10
k. A.Packagingpackaging workflow not detected
0Pinned-Dependenciesdependency not pinned by hash detected -- score normalized to 0
10SASTSAST tool is run on all commits
0Security-Policysecurity policy file not detected
k. A.Signed-Releasesno releases found
0Token-Permissionsdetected GitHub workflow tokens with excessive permissions
10Vulnerabilities0 existing vulnerabilities detected
Direkte Abhängigkeiten 5
RegistryPaketVersionsvorgabeManifest
PyPInumpypyproject.toml
PyPInumpy>=2.3.3pyproject.toml
PyPIpint>=0.24pyproject.toml
PyPIpydantic>=2.11pyproject.toml
PyPIpydantic>=2.12pyproject.toml
Alle Abhängigkeiten 11

Vollständig aufgelöster Abhängigkeitssatz aus dem GitHub-Abhängigkeitsgraphen: 3 direkte und 8 indirekte (transitive) Pakete. Die transitive Hülle ist vollständig, wenn das Repository eine Lockfile eincheckt.

RegistryPaketVersionBeziehung
PyPInumpydirekt
PyPIpintdirekt
PyPIpydanticdirekt
PyPIautodoc-pydanticindirekt
PyPIblackindirekt
PyPIipykernelindirekt
PyPIisortindirekt
PyPInetworkxindirekt
PyPIsetuptoolsindirekt
PyPIsetuptools-scmindirekt
PyPIsphinxindirekt
Abhängigkeits-Advisories 0

Die Installation von pypi:qcelemental@0.50.4 zieht 10 Pakete nach sich, direkt und transitiv: 0 tragen bekannte Advisories, davon 0 direkte Abhängigkeiten.

Keine bekannten Advisories betreffen die bewerteten Abhängigkeiten.

Ein Advisory bedeutet, dass die im Abhängigkeitsgraphen erfasste Version in den betroffenen Bereich eines Advisories fällt. Erreichbarkeit wird nicht analysiert, und der Graph enthält Entwicklungs- und Test-Pins — ein Fund kann das Werkzeug betreffen und nicht die ausgelieferte Software.

JSON-Rohbericht maschinenlesbar
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          "tag": "v0.27.1",
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          "tag": "v0.22.0",
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          "kind": "minor",
          "published_at": "2020-08-19T17:51:01Z"
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        {
          "tag": "v0.15.1",
          "kind": "patch",
          "published_at": "2020-06-26T02:17:34Z"
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                "max_points": 7.5
              },
              {
                "key": "contributors",
                "name": "Contributors",
                "detail": "project has 16 contributing companies or organizations",
                "points": 2.5,
                "status": "met",
                "details": [],
                "max_points": 2.5
              },
              {
                "key": "dangerous_workflow",
                "name": "Dangerous-Workflow",
                "detail": "no dangerous workflow patterns detected",
                "points": 10,
                "status": "met",
                "details": [],
                "max_points": 10
              },
              {
                "key": "dependency_update_tool",
                "name": "Dependency-Update-Tool",
                "detail": "no update tool detected",
                "points": 0,
                "status": "missed",
                "details": [],
                "max_points": 7.5
              },
              {
                "key": "fuzzing",
                "name": "Fuzzing",
                "detail": "project is not fuzzed",
                "points": 0,
                "status": "missed",
                "details": [],
                "max_points": 5
              },
              {
                "key": "license",
                "name": "License",
                "detail": "license file detected",
                "points": 2.5,
                "status": "met",
                "details": [],
                "max_points": 2.5
              },
              {
                "key": "maintained",
                "name": "Maintained",
                "detail": "30 commit(s) and 1 issue activity found in the last 90 days -- score normalized to 10",
                "points": 7.5,
                "status": "met",
                "details": [],
                "max_points": 7.5
              },
              {
                "key": "packaging",
                "name": "Packaging",
                "detail": "packaging workflow not detected",
                "points": 0,
                "status": "excluded",
                "details": [
                  {
                    "code": "no_data",
                    "params": {}
                  }
                ],
                "max_points": 5
              },
              {
                "key": "pinned_dependencies",
                "name": "Pinned-Dependencies",
                "detail": "dependency not pinned by hash detected -- score normalized to 0",
                "points": 0,
                "status": "missed",
                "details": [],
                "max_points": 5
              },
              {
                "key": "sast",
                "name": "SAST",
                "detail": "SAST tool is run on all commits",
                "points": 5,
                "status": "met",
                "details": [],
                "max_points": 5
              },
              {
                "key": "security_policy",
                "name": "Security-Policy",
                "detail": "security policy file not detected",
                "points": 0,
                "status": "missed",
                "details": [],
                "max_points": 5
              },
              {
                "key": "signed_releases",
                "name": "Signed-Releases",
                "detail": "no releases found",
                "points": 0,
                "status": "excluded",
                "details": [
                  {
                    "code": "no_data",
                    "params": {}
                  }
                ],
                "max_points": 7.5
              },
              {
                "key": "token_permissions",
                "name": "Token-Permissions",
                "detail": "detected GitHub workflow tokens with excessive permissions",
                "points": 0,
                "status": "missed",
                "details": [],
                "max_points": 7.5
              },
              {
                "key": "vulnerabilities",
                "name": "Vulnerabilities",
                "detail": "0 existing vulnerabilities detected",
                "points": 7.5,
                "status": "met",
                "details": [],
                "max_points": 7.5
              }
            ]
          },
          {
            "key": "dependency_advisories",
            "band": "exceptional",
            "name": "Dependency advisories",
            "note": "Excluded from scoring (no data or not applicable): No advisories left outstanding. Remaining weights renormalized. Matched the pypi:qcelemental@0.50.4 runtime dependency closure — what installing the published package pulls in — 10 packages. Reachability is not analyzed.",
            "notes": [
              {
                "code": "excluded_no_data",
                "params": {
                  "components": [
                    "no_advisories_left_outstanding"
                  ]
                }
              },
              {
                "code": "weights_renormalized",
                "params": {}
              },
              {
                "code": "advisories_scope_published",
                "params": {
                  "package": "pypi:qcelemental@0.50.4",
                  "assessed": 10
                }
              },
              {
                "code": "advisories_reachability",
                "params": {}
              }
            ],
            "value": 100,
            "inputs": {
              "source": "osv",
              "advisories": 0,
              "affected_packages": 0,
              "assessed_packages": 10,
              "unassessed_packages": 0,
              "affected_by_severity": "none",
              "direct_affected_packages": 0
            },
            "components": [
              {
                "key": "direct_dependencies_free_of_known_advisories",
                "name": "Direct dependencies free of known advisories",
                "detail": "no direct dependency carries a known advisory",
                "points": 35,
                "status": "met",
                "details": [
                  {
                    "code": "no_direct_advisories",
                    "params": {}
                  }
                ],
                "max_points": 35
              },
              {
                "key": "indirect_dependencies_free_of_known_advisories",
                "name": "Indirect dependencies free of known advisories",
                "detail": "no indirect dependency carries a known advisory",
                "points": 25,
                "status": "met",
                "details": [
                  {
                    "code": "no_indirect_advisories",
                    "params": {}
                  }
                ],
                "max_points": 25
              },
              {
                "key": "no_advisories_left_outstanding",
                "name": "No advisories left outstanding",
                "detail": "no advisory carries a publication date",
                "points": 0,
                "status": "excluded",
                "details": [
                  {
                    "code": "advisories_no_publication_date",
                    "params": {}
                  }
                ],
                "max_points": 40
              }
            ]
          },
          {
            "key": "malicious_dependencies",
            "band": "exceptional",
            "name": "Malicious dependencies",
            "note": null,
            "notes": [],
            "value": 100,
            "inputs": {
              "source": "osv",
              "meaning": "reported as a malicious package by the OpenSSF corpus; the remedy is removal or moving off the compromised name, never an upgrade of the same artifact. Versions the registry has since pulled are listed but not scored",
              "packages": [],
              "red_flag": false,
              "assessed_packages": 10,
              "malicious_packages": 0,
              "direct_malicious_packages": 0,
              "withdrawn_malicious_packages": 0,
              "installable_malicious_packages": 0
            },
            "components": [
              {
                "key": "no_dependency_reported_as_a_malicious_package",
                "name": "No dependency reported as a malicious package",
                "detail": "no dependency is reported as a malicious package",
                "points": 100,
                "status": "met",
                "details": [
                  {
                    "code": "no_malicious_dependencies",
                    "params": {}
                  }
                ],
                "max_points": 100
              }
            ]
          },
          {
            "key": "high_risk_jurisdiction_exposure",
            "band": "exceptional",
            "name": "High-Risk Jurisdiction Exposure",
            "note": "Only high-confidence self-published location evidence affects this multiplier. Ambiguous matches are review-only; country evidence is not proof of nationality, citizenship, legal registration, malicious intent, or sanctions status.",
            "notes": [
              {
                "code": "jurisdiction_evidence_limits",
                "params": {}
              }
            ],
            "value": 100,
            "inputs": {
              "meaning": "self-published location evidence; not nationality or citizenship",
              "red_flag": false,
              "exposures": [],
              "policy_countries": [
                "Russia",
                "Iran",
                "North Korea"
              ],
              "commit_weight_rule": {
                "min_commits": 50,
                "min_commit_share": 0.1
              },
              "review_only_matches": 0,
              "below_threshold_exposures": [],
              "assessed_self_published_locations": 12
            },
            "components": [
              {
                "key": "policy_exposure_multiplier",
                "name": "Policy exposure multiplier",
                "detail": "no confirmed policy-scope location match",
                "points": 100,
                "status": "met",
                "details": [
                  {
                    "code": "jurisdiction_no_match",
                    "params": {}
                  }
                ],
                "max_points": 100
              }
            ]
          }
        ],
        "description": "Are visible security and supply-chain practices strong, with no malicious dependency and no unresolved high-risk jurisdiction exposure?"
      },
      {
        "key": "ai_readiness",
        "band": "weak",
        "name": "AI Readiness",
        "value": 41,
        "weight": 0.04,
        "metrics": [
          {
            "key": "ai_agent_context",
            "band": "weak",
            "name": "Agent context & guidance",
            "note": null,
            "notes": [],
            "value": 40,
            "inputs": {
              "has_llms_txt": false,
              "legible_history_share": 0.758,
              "agent_instruction_files": [],
              "agent_instruction_max_bytes": null
            },
            "components": [
              {
                "key": "agent_instructions",
                "name": "Agent instructions",
                "detail": "no CLAUDE.md / AGENTS.md / editor rules",
                "points": 0,
                "status": "missed",
                "details": [
                  {
                    "code": "no_agent_instructions",
                    "params": {}
                  }
                ],
                "max_points": 45
              },
              {
                "key": "machine_readable_docs_llms_txt",
                "name": "Machine-readable docs (llms.txt)",
                "detail": null,
                "points": 0,
                "status": "missed",
                "details": [],
                "max_points": 15
              },
              {
                "key": "legible_commit_history",
                "name": "Legible commit history",
                "detail": "75 of 99 human commits state their intent (structured subject or explanatory body)",
                "points": 40,
                "status": "met",
                "details": [
                  {
                    "code": "legible_history",
                    "params": {
                      "legible": 75,
                      "sampled": 99
                    }
                  }
                ],
                "max_points": 40
              }
            ]
          },
          {
            "key": "ai_verify_loop",
            "band": "weak",
            "name": "Verify loop (build / test / typecheck)",
            "note": null,
            "notes": [],
            "value": 37,
            "inputs": {
              "has_nix": false,
              "has_tests": true,
              "lockfiles": [],
              "has_dockerfile": false,
              "typed_language": false,
              "bootstrap_files": [],
              "has_devcontainer": false,
              "has_linter_config": true,
              "typecheck_configs": [],
              "agent_commit_share": 0.02,
              "toolchain_manifests": [],
              "dependency_bot_commit_share": 0
            },
            "components": [
              {
                "key": "one_command_bootstrap",
                "name": "One-command bootstrap",
                "detail": null,
                "points": 0,
                "status": "missed",
                "details": [],
                "max_points": 18
              },
              {
                "key": "automated_tests",
                "name": "Automated tests",
                "detail": null,
                "points": 22,
                "status": "met",
                "details": [],
                "max_points": 22
              },
              {
                "key": "lint_format_config",
                "name": "Lint / format config",
                "detail": null,
                "points": 11,
                "status": "met",
                "details": [],
                "max_points": 11
              },
              {
                "key": "static_type_checking",
                "name": "Static type checking",
                "detail": null,
                "points": 0,
                "status": "missed",
                "details": [],
                "max_points": 11
              },
              {
                "key": "reproducible_environment",
                "name": "Reproducible environment",
                "detail": null,
                "points": 0,
                "status": "missed",
                "details": [],
                "max_points": 10
              },
              {
                "key": "demonstrated_agent_practice",
                "name": "Demonstrated agent practice",
                "detail": "2 of the last 100 commits agent-authored or agent-credited",
                "points": 4,
                "status": "partial",
                "details": [
                  {
                    "code": "agent_authored_commits",
                    "params": {
                      "count": 2,
                      "sampled": 100
                    }
                  }
                ],
                "max_points": 10
              },
              {
                "key": "automated_maintenance",
                "name": "Automated maintenance",
                "detail": "no automated dependency updates observed",
                "points": 0,
                "status": "missed",
                "details": [
                  {
                    "code": "no_dependency_automation",
                    "params": {}
                  }
                ],
                "max_points": 8
              },
              {
                "key": "openssf_scorecard_pinned_dependencies",
                "name": "OpenSSF Scorecard: Pinned-Dependencies",
                "detail": "dependency not pinned by hash detected -- score normalized to 0",
                "points": 0,
                "status": "missed",
                "details": [],
                "max_points": 10
              }
            ]
          },
          {
            "key": "ai_code_legibility",
            "band": "moderate",
            "name": "Code legibility for models",
            "note": null,
            "notes": [],
            "value": 51,
            "inputs": {
              "primary_language": "Python",
              "largest_source_bytes": 117798,
              "source_files_sampled": 118,
              "oversized_source_files": 8
            },
            "components": [
              {
                "key": "type_checkable_code",
                "name": "Type-checkable code",
                "detail": "Python without a type-check config",
                "points": 0,
                "status": "missed",
                "details": [
                  {
                    "code": "no_typecheck_config_language",
                    "params": {
                      "language": "Python"
                    }
                  }
                ],
                "max_points": 45
              },
              {
                "key": "manageable_file_sizes",
                "name": "Manageable file sizes",
                "detail": "8/118 source files over 60KB",
                "points": 51.3,
                "status": "partial",
                "details": [
                  {
                    "code": "oversized_source_files",
                    "params": {
                      "kb": 60,
                      "sampled": 118,
                      "oversized": 8
                    }
                  }
                ],
                "max_points": 55
              }
            ]
          }
        ],
        "description": "How well is the repo equipped to be developed and maintained with AI coding agents? Carries a deliberately small weight: agent tooling is a real maintenance signal, but its absence must never gate the top of the scale (calibration saturates at raw 91, so 100/100 remains reachable with AI Readiness at zero)."
      }
    ],
    "classification": {
      "labels": [
        "library"
      ],
      "scores": {
        "library": 6
      },
      "primary": "library",
      "evidence": [
        {
          "tier": "distribution",
          "label": "library",
          "source": "registry:pypi",
          "weight": 6
        }
      ],
      "artifacts": [],
      "confidence": "medium",
      "host_extension": false,
      "runs_as_process": false,
      "consumed_by_code": true
    },
    "metrics_version": "2.3.1"
  },
  "warnings": [
    "Star history unavailable: GitHub GraphQL error: Resource not accessible by personal access token"
  ],
  "report_type": "repository",
  "generated_at": "2026-08-04T02:23:17.754689Z",
  "schema_version": "0.30.0",
  "badge_url": "https://raw.githubusercontent.com/inspect-software/badges/main/v1/m/MolSSI/QCElemental.svg",
  "full_name": "MolSSI/QCElemental",
  "license_state": "standard",
  "license_spdx": "BSD-3-Clause"
}

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Fehlende Daten werden ausgeschlossen und die Gewichte neu normiert, nie als null bewertet. Die Methodik ist versioniert und offen: Metriken v2.3.1, Schema v0.30.0 — vollständige Methodik · Metriken-Wiki.

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