{"slug":"learningmatter-mit-chem-dft-orca-advanced-calculation","name":"chem-dft-orca-advanced-calculation","description":"Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more.","long_description":"---\nname: chem-dft-orca-advanced-calculation\ndescription: Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more.\ncategory: [chemistry]\n---\n\n# Advanced ORCA Calculation\n\n## Goal\n\nEnable advanced ORCA quantum chemistry calculations by constructing a custom ORCA input file from scratch. This skill covers methods and features not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF settings, NMR/EPR properties, and more.\n\n> [!IMPORTANT]\n> For **standard DFT single-point** calculations (energy, gradients, Hessian), use the [singlepoint skill](../chem-dft-orca-singlepoint/SKILL.md) instead. For **geometry optimization**, use the [optimization skill](../chem-dft-orca-optimization/SKILL.md). This skill is for cases where those wrappers do not expose the needed method or settings.\n\n## 1. Prerequisites\n\n- **Conda environment:** `orca-agent` with `ase` installed (SCINE not required for this skill)\n- **ORCA binary:** The environment variable `ORCA_BINARY_PATH` must point to the ORCA executable\n ```bash\n export ORCA_BINARY_PATH=/path/to/orca\n ```\n- **ORCA documentation:** Consult the [ORCA 6.1 tutorials](https://www.faccts.de/docs/orca/6.1/tutorials/index.html) for method-specific input syntax, keyword blocks, and recommended settings\n\n## 2. Workflow\n\n### Step 1: Understand the user's request\n\nIdentify the target method, property, and system. Determine which ORCA keywords and blocks are needed. If unsure, consult the tutorials linked above for the specific method.\n\n### Step 2: Write the ORCA input file\n\nCreate a `.inp` file following ORCA input syntax. Every input file should include:\n\n**Mandatory elements:**\n- A keyword line starting with `!` specifying the method, basis set, and job type\n- A `*xyzfile` entry referencesing an external .xyz file\n\n**Strongly recommended elements:**\n- `%pal nprocs N end`: parallelization (always set this to avoid single-core runs)\n- `%maxcore M`: memory per core in MB (e.g. 4000 for 4 GB per core)\n\n**Example — TD-DFT excited states:**\n```\n! B3LYP def2-TZVP TightSCF\n%pal nprocs 4 end\n%maxcore 4000\n\n%tddft\n NRoots 10\n MaxDim 5\nend\n\n* xyzfile 0 1 molecule.xyz\n```\n\n**Example: DLPNO-CCSD(T) single point:**\n```\n! DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C TightSCF\n%pal nprocs 8 end\n%maxcore 4000\n\n* xyzfile 0 1 molecule.xyz\n```\n\n**Example: Geometry optimization with frequency calculation:**\n```\n! B3LYP def2-TZVP D3BJ Opt Freq TightSCF\n%pal nprocs 4 end\n%maxcore 4000\n\n* xyzfile 0 1 molecule.xyz\n```\n\n**Example: CASSCF multi-reference:**\n```\n! CASSCF def2-TZVP\n%pal nprocs 4 end\n%maxcore 8000\n\n%casscf\n nel 6\n norb 6\n nroots 3\nend\n\n* xyzfile 0 1 molecule.xyz\n```\n\n> [!TIP]\n> When using an external `.xyz` file with `* xyzfile charge mult filename.xyz`, the `.xyz` file must be placed in the same directory where ORCA runs (the `--output_dir`).\n\n### Step 3: Run the calculation\n\n```bash\n# Env: orca-agent\npython .agent/skills/chem-dft-orca-advanced-calculation/scripts/run_orca_input.py \\\n --input_file calculation.inp \\\n --output_dir research/my_project/advanced_calc\n```\n\nThe script will:\n1. Validate basic input structure and warn about missing `%pal`/`%maxcore`\n2. Copy the input file to the output directory\n3. Execute ORCA and capture all output\n4. Parse the final electronic energy from the output\n5. Save a `calculation_results.json` summary\n\n### Step 4: Parse results\n\nFor standard energies, the runner script already extracts the final energy. For other properties, use the dedicated parser:\n\n```bash\n# Env: orca-agent\npython .agent/skills/chem-dft-orca-advanced-calculation/scripts/parse_orca_output.py \\\n --output_file research/my_project/advanced_calc/calculation.out \\\n --property energy orbitals\n```\n\nAvailable `--property` options in the parser:\n- `energy`: Final energy, nuclear repulsion, dispersion correction\n- `orbitals`: Orbital energies, HOMO/LUMO, gap\n- `frequencies`: Vibrational frequencies, imaginary modes, IR intensities\n- `thermochemistry`: ZPE, enthalpy, Gibbs energy, entropy\n- `all`: Parse everything available\n\n### Step 5: Manual output inspection\n\nFor properties not covered by the built-in parser (excited-state energies, NMR shifts, spin populations, natural orbitals, etc.), read the ORCA `calculation.property.txt` file directly.\n\n## 3. Common Use Cases\n\n| Method | Key ORCA Keywords | Notes |\n|----------------------------|---------------------------------------------|--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|\n| Multi-step SCF convergence | `! GuessMode=CMatrix` | Some SCFs are difficult to converge, solving it multiple steps, converging first on a small basis set and loose criterion and launching it again with the desired parameters |\n| TD-DFT excited states | `! B3LYP def2-TZVP`, `%tddft NRoots N end` | Use TDA for faster approximation |\n| CASSCF/NEVPT2 | `! CASSCF def2-TZVP`, `%casscf nel N norb M end` | Active space selection is critical |\n| DFT + NMR | `! B3LYP def2-TZVP NMR` | Shielding tensors in output |\n| DFT + EPR | `! B3LYP def2-TZVP EPR/ORP` | g-tensor and hyperfine couplings |\n| Relativistic (ZORA) | `! B3LYP ZORA def2-TZVP SARC/J` | For heavy elements; use SARC basis sets |\n| Scan/Relaxed scan | `! B3LYP def2-SVP Opt`, `%geom Scan ... end` | Potential energy surface scans |\n\n## 4. Output Files\n\n- `calculation_results.json`: Summary with energy, SCF convergence, return code, and any input warnings\n- `.property.txt`: Structured ORCA output file of all properties\n- `.out`: Full ORCA output file, only suitable for debugging errors\n- Various ORCA-generated files (`.gbw`, `.densities`, `.engrad`, etc.) in the output directory\n- `parsed_results.json` (if parser was run): Structured extraction of requested properties\n\n## 5. Constraints\n\n- **Input correctness:** The agent is responsible for writing a valid ORCA input file. The runner performs basic validation but cannot catch all syntax errors, ORCA itself will report those in the output.\n- **SCF convergence:** Always check that the SCF converged. If it did not, try `SlowConv`, `VerySlowConv`, or adjust `%scf MaxIter` and damping settings.\n- **Memory:** ORCA can be memory-intensive for correlated methods. Set `%maxcore` appropriately (rule of thumb: total available RAM / nprocs, leaving some for the OS).\n- **Disk:** Post-HF methods (CCSD(T), CASSCF) can generate large temporary files. Ensure sufficient disk space.\n- **ORCA binary:** `ORCA_BINARY_PATH` must be set and point to a working ORCA installation.\n- **Environment:** All commands require the `orca-agent` conda environment.\n- **Parallelization:** ORCA uses OpenMPI internally. Do not run multiple ORCA instances on overlapping core sets.\n- **Output parsing:** The built-in parser covers common output patterns. For uncommon methods or output formats, the raw `.out` file must be inspected directly.\n\n## References\n\n- Neese, F., \"Software update: The ORCA program system—Version 5.0\", *WIREs Comput. Mol. Sci.*, 2022. [DOI](https://doi.org/10.1002/wcms.1606)\n- ORCA 6.1 Tutorials: [https://www.faccts.de/docs/orca/6.1/tutorials/](https://www.faccts.de/docs/orca/6.1/tutorials/index.html)\n\n---\n\n**Author:** Miguel Steiner\n**Contact:** [GitHub @steinmig](https://github.com/steinmig)\n","tagline":"Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more.","category":"[chemistry]","tags":["agent-skill"],"author":"learningmatter-mit","verified":false,"attribution":{"status":"registry_indexed","statusLabel":"Registry indexed","shortLabel":"REGISTRY INDEXED","sourceLabel":"github candidate review","sourceDetail":"learningmatter-mit/AtomisticSkills","creatorName":"learningmatter-mit","creatorUrl":"https://github.com/learningmatter-mit","sourceUrl":"https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation","indexedBy":"OpenAgentSkill community index","claimUrl":"https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation#claim-this-skill","claimCta":"Claim this skill","trustNote":"This listing was indexed from public sources and is not marked official until a maintainer claim is approved.","publicNote":"Attribution links to the public repository or creator profile. Creators can claim the listing to update ownership signals."},"stats":{"stars":161,"forks":24,"verified_installs":0,"successful_runs":0,"total_outcomes":0,"rating":0,"review_count":0,"quality_score":38.72},"quality":{"score":69,"tier":"promising","label":"Promising","summary":"Useful candidate, but compare it with alternatives before adopting.","signals":[{"label":"GitHub stars","value":"161","tone":"neutral"},{"label":"Freshness","value":"5d ago","tone":"positive"},{"label":"Install ready","value":"Yes","tone":"positive"},{"label":"License","value":"MIT","tone":"neutral"}],"warnings":["No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data."]},"trust":{"version":"trust-score-v5","score":60,"base_score":68,"outcome_confidence":0,"tier":"review","label":"Sandbox only","summary":"Useful candidate with missing or mixed trust signals. 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The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","Financial research output is not financial advice; require human review before any live investment decision.","Quality score needs review","Permission surface needs review: secrets or environment access, shell or command execution","Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata","Dependency/runtime risk: command execution surface, credential or environment access","Permission surface: secrets or environment access, shell or command execution","No real agent outcome reports yet","Human review required before unattended installation"],"evidence":{"stars":"161 GitHub stars","repoActivity":"161 stars, 24 forks","lastPushed":"5d since push","license":"MIT","repository":"https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation","install":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation","installSafety":"standard package or runtime install path","permissionSurface":"secrets or environment access, shell or command execution","documentation":"Strong README/SKILL.md context","agentOutcomes":"No agent outcome data yet","agentProvenScore":0,"outcomeConfidence":"0%","installPolicy":"human_review_before_install"},"installReadiness":{"ready":true,"command":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation","policy":"human_review_before_install","label":"Human review before install","notes":["Install path is available","Repository evidence is available","License is declared","No Agent Proven outcome evidence yet","5d since push","Financial domain: human review is required before use in a live investment workflow.","Trust Score v5 requires review or sandbox-only use before install."]},"agentCompatibility":["Codex","Claude Code","Cursor","OpenAgentSkill CLI"],"riskSummary":{"level":"medium","label":"Review before production","notes":["No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","Financial research output is not financial advice; require human review before any live investment decision.","Quality score needs review","Permission surface needs review: secrets or environment access, shell or command execution","Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata"]},"outcomeEvidence":{"total":0,"successes":0,"failures":0,"notRelevant":0,"successRate":null,"installAttempts":0,"riskBlocked":0,"setupRequired":0,"installSuccessRate":null,"avgOutputQuality":null,"avgTimeToUsefulMs":null,"productionOutcomes":0,"humanReviewRequired":0,"recentSuccessRate":null,"recentFailureRate":null,"uniqueAgents":0,"agentProvenScore":0,"agentProvenLabel":"Needs first agent run","lastOutcomeAt":null,"label":"No agent outcome data yet"},"autoInstall":{"allowed":false,"sandboxRequired":true,"policy":"human_review_before_install","reason":"Compare alternatives before installing."},"outcome_loop":{"version":"openagentskill-agent-outcome-v4","required_after_install":true,"endpoint":"/api/agent/outcome","method":"POST","event_id_source":"feedback.event_id, install_receipt.resolve_event_id, or decision_packet.outcome_feedback.event_id","expected_outcomes":["success","failed","not_relevant","blocked_by_risk","setup_required"],"required_fields":["event_id","skill_slug","task"],"quality_fields":["task_success","output_quality","error_type","human_review_required","used_in_production","workspace","evidence_url","time_to_useful_ms","source_version"],"ranking_inputs_updated":["Trust Score v5 outcome confidence","Agent Proven Score","Resolve ranking task-fit evidence","Skill detail machine-readable metadata","Outcome leaderboard"]},"agent_contract":{"suited_tasks":["[chemistry]","agent-skill"],"suited_agents":["Codex","Claude Code","Cursor","OpenAgentSkill CLI"],"install_command":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation","trust_score":60,"trust_version":"trust-score-v5","risk_level":"medium","do_not_use_when":["Production credentials, payments, or irreversible account changes without explicit human review","Sensitive private data before reviewing repository code, license, and permission surface","Automatic installation in a production workspace","Autonomous investment, trading, tax, or suitability decisions without a qualified human review"],"before_install":["Read the audit page and machine-readable metadata.","Confirm the install command, license, and permission surface fit the workspace.","Get explicit human approval or choose an alternative before installing."],"after_run":["Report the outcome to /api/agent/outcome using the resolve event id.","Include output_quality, workspace, human_review_required, and evidence_url when available.","Re-resolve before broad production rollout."]},"bestFor":["[chemistry]","agent-skill"],"doNotUseFor":["Production credentials, payments, or irreversible account changes without explicit human review","Sensitive private data before reviewing repository code, license, and permission surface","Automatic installation in a production workspace","Autonomous investment, trading, tax, or suitability decisions without a qualified human review"],"knownRisks":["No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","Financial research output is not financial advice; require human review before any live investment decision.","Quality score needs review","Permission surface needs review: secrets or environment access, shell or command execution","Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata","Dependency/runtime risk: command execution surface, credential or environment access","Permission surface: secrets or environment access, shell or command execution"],"backward_compatible":{"trust_score_v4":{"version":"trust-score-v4","score":68,"tier":"review","label":"Manual review","summary":"Potentially useful, but at least one trust signal needs human inspection."}}},"trust_score_v4":{"version":"trust-score-v4","score":68,"tier":"review","label":"Manual review","summary":"Potentially useful, but at least one trust signal needs human inspection.","recommendedAction":"Inspect the repository, license, and recent activity before connecting it to agent workflows.","dimensions":[{"id":"github_adoption","label":"GitHub adoption","score":62,"weight":0.13,"status":"info","detail":"161 GitHub stars"},{"id":"repo_activity","label":"Stars/forks activity","score":57,"weight":0.08,"status":"warn","detail":"161 stars, 24 forks; issue activity unavailable in current metadata"},{"id":"maintenance","label":"Recent maintenance","score":100,"weight":0.14,"status":"pass","detail":"5d since push"},{"id":"license","label":"License clarity","score":86,"weight":0.09,"status":"pass","detail":"MIT"},{"id":"documentation","label":"README/SKILL.md completeness","score":86,"weight":0.14,"status":"pass","detail":"Metadata includes enough usage and workflow context"},{"id":"dependency_risk","label":"Dependency/runtime risk","score":54,"weight":0.12,"status":"warn","detail":"command execution surface, credential or environment access"},{"id":"installability","label":"Install availability","score":92,"weight":0.1,"status":"pass","detail":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation"},{"id":"install_safety","label":"Install command safety","score":92,"weight":0.1,"status":"pass","detail":"standard package or runtime install path"},{"id":"permission_surface","label":"Permission surface","score":36,"weight":0.07,"status":"fail","detail":"secrets or environment access, shell or command execution"},{"id":"repository","label":"Repository evidence","score":86,"weight":0.04,"status":"pass","detail":"https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation"},{"id":"review_status","label":"Review status","score":66,"weight":0.05,"status":"info","detail":"AI review data available"},{"id":"agent_outcomes","label":"Agent Proven outcomes","score":54,"weight":0.13,"status":"info","detail":"No agent outcome data yet"}],"checks":[{"status":"info","label":"GitHub adoption","detail":"161 GitHub stars"},{"status":"warn","label":"Stars/forks activity","detail":"161 stars, 24 forks; issue activity unavailable in current metadata"},{"status":"pass","label":"Recent maintenance","detail":"5d since push"},{"status":"pass","label":"License clarity","detail":"MIT"},{"status":"pass","label":"README/SKILL.md completeness","detail":"Metadata includes enough usage and workflow context"},{"status":"warn","label":"Dependency/runtime risk","detail":"command execution surface, credential or environment access"},{"status":"pass","label":"Install availability","detail":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation"},{"status":"pass","label":"Install command safety","detail":"standard package or runtime install path"},{"status":"fail","label":"Permission surface","detail":"secrets or environment access, shell or command execution"},{"status":"pass","label":"Repository evidence","detail":"https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation"},{"status":"info","label":"Review status","detail":"AI review data available"},{"status":"info","label":"Agent Proven outcomes","detail":"No agent outcome data yet"},{"status":"warn","label":"Ownership","detail":"No approved owner claim yet"},{"status":"info","label":"OpenAgentSkill usage","detail":"No local usage activity yet"},{"status":"info","label":"Agent outcomes","detail":"No agent outcome data yet"}],"strengths":["AI review approved","Install path is available","Repository evidence is available","Recently maintained repository","Install command has no obvious high-risk pattern"],"warnings":["No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","Financial research output is not financial advice; require human review before any live investment decision.","Quality score needs review","Permission surface needs review: secrets or environment access, shell or command execution","Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata","Dependency/runtime risk: command execution surface, credential or environment access","Permission surface: secrets or environment access, shell or command execution"],"evidence":{"stars":"161 GitHub stars","repoActivity":"161 stars, 24 forks","lastPushed":"5d since push","license":"MIT","repository":"https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation","install":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation","installSafety":"standard package or runtime install path","permissionSurface":"secrets or environment access, shell or command execution","documentation":"Strong README/SKILL.md context","agentOutcomes":"No agent outcome data yet"},"installReadiness":{"ready":true,"command":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation","policy":"human_review_before_install","label":"Human review before install","notes":["Install path is available","Repository evidence is available","License is declared","No Agent Proven outcome evidence yet","5d since push","Financial domain: human review is required before use in a live investment workflow."]},"agentCompatibility":["Codex","Claude Code","Cursor","OpenAgentSkill CLI"],"riskSummary":{"level":"medium","label":"Review before production","notes":["No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","Financial research output is not financial advice; require human review before any live investment decision.","Quality score needs review","Permission surface needs review: secrets or environment access, shell or command execution","Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata"]},"outcomeEvidence":{"total":0,"successes":0,"failures":0,"notRelevant":0,"successRate":null,"installAttempts":0,"riskBlocked":0,"setupRequired":0,"installSuccessRate":null,"avgOutputQuality":null,"avgTimeToUsefulMs":null,"productionOutcomes":0,"humanReviewRequired":0,"recentSuccessRate":null,"recentFailureRate":null,"uniqueAgents":0,"agentProvenScore":0,"agentProvenLabel":"Needs first agent run","lastOutcomeAt":null,"label":"No agent outcome data yet"},"autoInstall":{"allowed":false,"sandboxRequired":true,"policy":"human_review_before_install","reason":"Human review or sandbox validation is required before automatic installation."},"bestFor":["[chemistry]","agent-skill"],"doNotUseFor":["Production credentials, payments, or irreversible account changes without explicit human review","Sensitive private data before reviewing repository code, license, and permission surface","Automatic installation in a production workspace","Autonomous investment, trading, tax, or suitability decisions without a qualified human review"],"knownRisks":["No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","Financial research output is not financial advice; require human review before any live investment decision.","Quality score needs review","Permission surface needs review: secrets or environment access, shell or command execution","Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata","Dependency/runtime risk: command execution surface, credential or environment access","Permission surface: secrets or environment access, shell or command execution"]},"agent_proven":{"version":"agent-proven-v1","score":0,"tier":"unproven","label":"Needs first agent run","summary":"No agent outcome reports yet. Use Resolve, run one narrow sandbox task, then report the result.","metrics":{"totalOutcomes":0,"successfulOutcomes":0,"failedOutcomes":0,"installAttempts":0,"installSuccessRate":null,"successRate":null,"recentSuccessRate":null,"recentFailureRate":null,"riskBlocked":0,"setupRequired":0,"notRelevant":0,"avgOutputQuality":null,"avgTimeToUsefulMs":null,"productionOutcomes":0,"humanReviewRequired":0,"uniqueAgents":0,"lastOutcomeAt":null},"signals":[],"penalties":["No real agent outcome evidence yet"]},"outcome_stats":null,"safety":{"score":36,"level":"avoid_auto_install","label":"Avoid automatic install","safety_tier":{"tier":"blocked","label":"Blocked for auto-install","badge":"BLOCKED","summary":"This skill should not be selected by an agent without explicit human security review.","recommended_action":"Do not auto-install. Inspect the source, dependencies, and permission surface first.","auto_install_policy":"block","reasons":["Metadata combines secrets access with shell or command execution","High-risk permission hints: Shell or command execution, Secrets or environment access"]},"auto_install_allowed":false,"human_review_required":true,"blocked":true,"audit_risk":"needs_review","permission_hints":[{"id":"shell","label":"Shell or command execution","reason":"Skill metadata references terminal, CLI, shell, subprocess, or command execution workflows.","severity":"high"},{"id":"network","label":"Network access","reason":"Skill likely fetches remote pages, APIs, repositories, or external services.","severity":"medium"},{"id":"filesystem","label":"Filesystem access","reason":"Skill may read or write project files, documents, generated artifacts, or local workspace state.","severity":"medium"},{"id":"secrets","label":"Secrets or environment access","reason":"Skill metadata references credentials, tokens, environment variables, or secret-bearing workflows.","severity":"high"}],"policy_warnings":["High-risk permission hints: Shell or command execution, Secrets or environment access","Dependency or permission surface needs review"],"constraints_applied":{"max_risk":"medium","needs_install_command":true,"min_stars":0}},"safety_gate":{"tier":"blocked","label":"Blocked for auto-install","badge":"BLOCKED","auto_install_policy":"block","auto_install_allowed":false,"blocked":true,"human_review_required":true,"recommended_action":"Do not auto-install. Inspect the source, dependencies, and permission surface first.","reasons":["Metadata combines secrets access with shell or command execution","High-risk permission hints: Shell or command execution, Secrets or environment access"]},"eval":{"version":"openagentskill-skill-eval-v1","status":"failed","score":66,"risk_level":"high","decision":{"recommendation":"do_not_auto_install","reason":"Agent safety gate: This skill should not be selected by an agent without explicit human security review.","auto_install_allowed":false,"policy":"block","human_review_required":true},"blockers":["Agent safety gate: This skill should not be selected by an agent without explicit human security review.","Permission surface: secrets or environment access, shell or command execution"],"warnings":["Trust score: Potentially useful, but at least one trust signal needs human inspection.","Audit score: Needs review","High-risk permission hints: Shell or command execution, Secrets or environment access","Dependency or permission surface needs review","Permission surface may require sandboxing","Financial research output is not financial advice; require human review before any live investment decision","No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","The skill relies on an external ORCA binary and environment variable, which is clearly documented.","Financial research output is not financial advice; require human review before any live investment decision.","Quality score needs review","Permission surface needs review: secrets or environment access, shell or command execution","Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata"],"validation_plan":["Inspect repository, README/SKILL.md, license, and recent commits before production use.","Install in an isolated workspace or sandbox with no production secrets available.","Run the smallest representative task and record files touched, commands run, network access, and outputs.","Compare the selected skill against at least one alternative when the eval status is review or failed.","Promote only after the agent reports a successful verification result and unresolved warnings are accepted."],"checks":[{"id":"task_fit","label":"Task fit","status":"pass","score":94,"required_for_auto_install":true,"detail":"Task wording matches this skill metadata.","evidence":["Evaluate chem-dft-orca-advanced-calculation before installing it in an agent workflow","[chemistry]","Document processing workflows; Claude Code teams; builders willing to evaluate younger projects"]},{"id":"install_path","label":"Install path","status":"pass","score":92,"required_for_auto_install":true,"detail":"Install handoff is available.","evidence":["npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation"]},{"id":"install_safety","label":"Install command safety","status":"pass","score":92,"required_for_auto_install":true,"detail":"standard package or runtime install path","evidence":["npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation"]},{"id":"trust_score","label":"Trust score","status":"warn","score":68,"required_for_auto_install":true,"detail":"Potentially useful, but at least one trust signal needs human inspection.","evidence":["Manual review","161 GitHub stars","MIT"]},{"id":"audit_score","label":"Audit score","status":"warn","score":76,"required_for_auto_install":true,"detail":"Needs review","evidence":["Dependency or permission surface needs review"]},{"id":"agent_safety_gate","label":"Agent safety gate","status":"fail","score":36,"required_for_auto_install":true,"detail":"This skill should not be selected by an agent without explicit human security review.","evidence":["Do not auto-install. Inspect the source, dependencies, and permission surface first.","Metadata combines secrets access with shell or command execution"]},{"id":"readme_skillmd_completeness","label":"README/SKILL.md completeness","status":"pass","score":86,"required_for_auto_install":false,"detail":"Metadata includes enough usage and workflow context","evidence":["Strong README/SKILL.md context"]},{"id":"license_clarity","label":"License clarity","status":"pass","score":86,"required_for_auto_install":true,"detail":"MIT","evidence":["MIT"]},{"id":"recent_maintenance","label":"Recent maintenance","status":"pass","score":100,"required_for_auto_install":false,"detail":"5d since push","evidence":["5d since push"]},{"id":"permission_surface","label":"Permission surface","status":"fail","score":36,"required_for_auto_install":true,"detail":"secrets or environment access, shell or command execution","evidence":["Shell or command execution: high","Network access: medium","Filesystem access: medium"]},{"id":"alternatives","label":"Alternatives available","status":"info","score":55,"required_for_auto_install":false,"detail":"No close alternatives were found in the current shortlist.","evidence":[]}],"endpoints":{"web":"https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation/evals","api":"/api/agent/evals?slug=learningmatter-mit-chem-dft-orca-advanced-calculation","text":"/api/agent/evals?slug=learningmatter-mit-chem-dft-orca-advanced-calculation&format=text"}},"agent_readable_metadata":{"version":"openagentskill-agent-metadata-v2","skill":{"slug":"learningmatter-mit-chem-dft-orca-advanced-calculation","name":"chem-dft-orca-advanced-calculation","description":"Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more.","category":"[chemistry]","url":"https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation","repository":"https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation","github_repo":"learningmatter-mit/AtomisticSkills"},"suited_tasks":["Document processing workflows","Claude Code teams","builders willing to evaluate younger projects","Read uploaded files","Extract structured fields","Prepare clean context for downstream agents","Search sources","Extract claims"],"suited_agents":["Codex","Claude Code","Cursor","OpenAgentSkill CLI","CLI"],"install":{"command":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation","ready":true,"targets":[{"id":"openagentskill-cli","label":"CLI","kind":"command","value":"npx --yes https://github.com/Leon-Drq/openagentskill/releases/download/cli-v0.3.0/openagentskill-0.3.0.tgz add learningmatter-mit-chem-dft-orca-advanced-calculation"},{"id":"codex","label":"Codex","kind":"agent-prompt","value":"Install the \"chem-dft-orca-advanced-calculation\" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation. Read its SKILL.md or equivalent instructions first, install only the files needed for this workspace, and summarize any required setup before using it. Skill purpose: Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more. After the install attempt, report the result to https://www.openagentskill.com/api/agent/outcome with POST JSON {\"event_id\":\"install_\",\"skill_slug\":\"learningmatter-mit-chem-dft-orca-advanced-calculation\",\"task\":\"Install chem-dft-orca-advanced-calculation\",\"agent\":\"codex\",\"outcome\":\"success\",\"install_used\":true}. Replace event_id with a unique value and outcome with success or failed. Report success only after the skill is installed and a minimal verification passes."},{"id":"claude-code","label":"Claude Code","kind":"agent-prompt","value":"Add \"chem-dft-orca-advanced-calculation\" as a Claude Code skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation. Inspect the skill instructions, place the reusable skill files in the appropriate local skills location for this project, and report the activation steps. Skill purpose: Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more. After the install attempt, report the result to https://www.openagentskill.com/api/agent/outcome with POST JSON {\"event_id\":\"install_\",\"skill_slug\":\"learningmatter-mit-chem-dft-orca-advanced-calculation\",\"task\":\"Install chem-dft-orca-advanced-calculation\",\"agent\":\"claude-code\",\"outcome\":\"success\",\"install_used\":true}. Replace event_id with a unique value and outcome with success or failed. Report success only after the skill is installed and a minimal verification passes."},{"id":"cursor","label":"Cursor","kind":"agent-prompt","value":"Turn \"chem-dft-orca-advanced-calculation\" from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation into a reusable Cursor project rule or agent instruction. Preserve the core workflow, adapt paths to this repo, and keep the rule scoped to tasks where it is relevant. Skill purpose: Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more. After the install attempt, report the result to https://www.openagentskill.com/api/agent/outcome with POST JSON {\"event_id\":\"install_\",\"skill_slug\":\"learningmatter-mit-chem-dft-orca-advanced-calculation\",\"task\":\"Install chem-dft-orca-advanced-calculation\",\"agent\":\"cursor\",\"outcome\":\"success\",\"install_used\":true}. Replace event_id with a unique value and outcome with success or failed. Report success only after the skill is installed and a minimal verification passes."}],"handoff_url":"https://www.openagentskill.com/api/skills/learningmatter-mit-chem-dft-orca-advanced-calculation/install","manifest_url":"https://www.openagentskill.com/api/registry/manifest/learningmatter-mit-chem-dft-orca-advanced-calculation"},"trust":{"score":68,"label":"Manual review","version":"trust-score-v4","install_policy":"human_review_before_install","evidence":{"stars":"161 GitHub stars","repoActivity":"161 stars, 24 forks","lastPushed":"5d since push","license":"MIT","repository":"https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation","install":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation","installSafety":"standard package or runtime install path","permissionSurface":"secrets or environment access, shell or command execution","documentation":"Strong README/SKILL.md context","agentOutcomes":"No agent outcome data yet"},"outcome_evidence":{"total":0,"successes":0,"failures":0,"not_relevant":0,"success_rate":null,"recent_success_rate":null,"recent_failure_rate":null,"install_attempts":0,"install_success_rate":null,"risk_blocked":0,"setup_required":0,"avg_output_quality":null,"production_outcomes":0,"last_outcome_at":null,"label":"No agent outcome data yet"},"auto_install":{"allowed":false,"sandbox_required":true,"reason":"Human review or sandbox validation is required before automatic installation."},"best_for":["[chemistry]","agent-skill"],"known_risks":["No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","Financial research output is not financial advice; require human review before any live investment decision.","Quality score needs review","Permission surface needs review: secrets or environment access, shell or command execution","Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata","Dependency/runtime risk: command execution surface, credential or environment access","Permission surface: secrets or environment access, shell or command execution"]},"agent_proven":{"version":"agent-proven-v1","score":0,"tier":"unproven","label":"Needs first agent run","summary":"No agent outcome reports yet. Use Resolve, run one narrow sandbox task, then report the result.","metrics":{"totalOutcomes":0,"successfulOutcomes":0,"failedOutcomes":0,"installAttempts":0,"installSuccessRate":null,"successRate":null,"recentSuccessRate":null,"recentFailureRate":null,"riskBlocked":0,"setupRequired":0,"notRelevant":0,"avgOutputQuality":null,"avgTimeToUsefulMs":null,"productionOutcomes":0,"humanReviewRequired":0,"uniqueAgents":0,"lastOutcomeAt":null},"signals":[],"penalties":["No real agent outcome evidence yet"]},"audit":{"score":76,"risk_level":"needs_review","risk_label":"Needs review","warnings":["Dependency or permission surface needs review","Permission surface may require sandboxing","Financial research output is not financial advice; require human review before any live investment decision","No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","The skill relies on an external ORCA binary and environment variable, which is clearly documented.","Financial research output is not financial advice; require human review before any live investment decision.","Quality score needs review","Permission surface needs review: secrets or environment access, shell or command execution"]},"safety_gate":{"tier":"blocked","label":"Blocked for auto-install","auto_install_policy":"block","auto_install_allowed":false,"human_review_required":true,"blocked":true,"recommended_action":"Do not auto-install. Inspect the source, dependencies, and permission surface first."},"quality":{"score":69,"label":"Promising"},"supply":{"track":"Research and knowledge work","scenario":"Document processing","maintenance":"5d since push","risk":"Needs review"},"alternative_skills":[],"do_not_use_when":["teams that need a vendor-supported SLA","production agents without a repository review","No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","No OpenAgentSkill engagement data yet","High-risk permission hints: Shell or command execution, Secrets or environment access","Dependency or permission surface needs review","Permission surface may require sandboxing","Financial research output is not financial advice; require human review before any live investment decision"],"agent_contract":{"task_input":"Use chem-dft-orca-advanced-calculation in an agent workflow","recommended_action":"Do not auto-install. Inspect the source, dependencies, and permission surface first.","install_policy":"block","minimum_review_before_use":["Trust: 68/100 Manual review","Audit: 76/100 Needs review","Safety: 36/100 Avoid automatic install","Review repository, license, install command, and permission surface before production use."],"expected_agent_output":{"selected_skill":"learningmatter-mit-chem-dft-orca-advanced-calculation (chem-dft-orca-advanced-calculation)","install_command":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation","risk_summary":"Needs review; Blocked for auto-install; Review before production","verification_result":"Report the smallest successful task, files touched, warnings, and any missing setup."}},"outcome_feedback":{"endpoint":"https://www.openagentskill.com/api/agent/outcome","method":"POST","requires_resolve_event_id":true,"event_id_source":"Use install_receipt.outcome_feedback.event_id or feedback.event_id returned by /api/agent/resolve for the current task.","expected_outcomes":["success","failed","not_relevant","blocked_by_risk","setup_required"],"payload_template":{"event_id":"","skill_slug":"learningmatter-mit-chem-dft-orca-advanced-calculation","task":"Use chem-dft-orca-advanced-calculation in an agent workflow","agent":"codex","outcome":"success","install_used":true,"risk_blocked":false,"setup_required":false,"task_success":true,"output_quality":4,"error_type":null,"human_review_required":false,"workspace":"sandbox","time_to_useful_ms":120000,"notes":"Report the smallest successful task, setup friction, files touched, and risk notes."}},"endpoints":{"web":"https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation","api":"https://www.openagentskill.com/api/agent/skills/learningmatter-mit-chem-dft-orca-advanced-calculation","audit":"https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation/audit","eval":"https://www.openagentskill.com/api/agent/evals?slug=learningmatter-mit-chem-dft-orca-advanced-calculation&task=Use%20chem-dft-orca-advanced-calculation%20in%20an%20agent%20workflow&max_risk=medium","resolve":"https://www.openagentskill.com/api/agent/resolve?task=Use%20chem-dft-orca-advanced-calculation%20in%20an%20agent%20workflow&agent=codex&max_risk=medium","receipt":"https://www.openagentskill.com/api/agent/receipt?task=Use%20chem-dft-orca-advanced-calculation%20in%20an%20agent%20workflow&agent=codex&max_risk=medium&format=text","install":"https://www.openagentskill.com/api/skills/learningmatter-mit-chem-dft-orca-advanced-calculation/install","manifest":"https://www.openagentskill.com/api/registry/manifest/learningmatter-mit-chem-dft-orca-advanced-calculation"}},"machine_metadata":{"version":"openagentskill-agent-metadata-v2","skill":{"slug":"learningmatter-mit-chem-dft-orca-advanced-calculation","name":"chem-dft-orca-advanced-calculation","description":"Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more.","category":"[chemistry]","url":"https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation","repository":"https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation","github_repo":"learningmatter-mit/AtomisticSkills"},"suited_tasks":["Document processing workflows","Claude Code teams","builders willing to evaluate younger projects","Read uploaded files","Extract structured fields","Prepare clean context for downstream agents","Search sources","Extract claims"],"suited_agents":["Codex","Claude Code","Cursor","OpenAgentSkill CLI","CLI"],"install":{"command":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation","ready":true,"targets":[{"id":"openagentskill-cli","label":"CLI","kind":"command","value":"npx --yes https://github.com/Leon-Drq/openagentskill/releases/download/cli-v0.3.0/openagentskill-0.3.0.tgz add learningmatter-mit-chem-dft-orca-advanced-calculation"},{"id":"codex","label":"Codex","kind":"agent-prompt","value":"Install the \"chem-dft-orca-advanced-calculation\" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation. Read its SKILL.md or equivalent instructions first, install only the files needed for this workspace, and summarize any required setup before using it. Skill purpose: Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more. After the install attempt, report the result to https://www.openagentskill.com/api/agent/outcome with POST JSON {\"event_id\":\"install_\",\"skill_slug\":\"learningmatter-mit-chem-dft-orca-advanced-calculation\",\"task\":\"Install chem-dft-orca-advanced-calculation\",\"agent\":\"codex\",\"outcome\":\"success\",\"install_used\":true}. Replace event_id with a unique value and outcome with success or failed. Report success only after the skill is installed and a minimal verification passes."},{"id":"claude-code","label":"Claude Code","kind":"agent-prompt","value":"Add \"chem-dft-orca-advanced-calculation\" as a Claude Code skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation. Inspect the skill instructions, place the reusable skill files in the appropriate local skills location for this project, and report the activation steps. Skill purpose: Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more. After the install attempt, report the result to https://www.openagentskill.com/api/agent/outcome with POST JSON {\"event_id\":\"install_\",\"skill_slug\":\"learningmatter-mit-chem-dft-orca-advanced-calculation\",\"task\":\"Install chem-dft-orca-advanced-calculation\",\"agent\":\"claude-code\",\"outcome\":\"success\",\"install_used\":true}. Replace event_id with a unique value and outcome with success or failed. Report success only after the skill is installed and a minimal verification passes."},{"id":"cursor","label":"Cursor","kind":"agent-prompt","value":"Turn \"chem-dft-orca-advanced-calculation\" from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation into a reusable Cursor project rule or agent instruction. Preserve the core workflow, adapt paths to this repo, and keep the rule scoped to tasks where it is relevant. Skill purpose: Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more. After the install attempt, report the result to https://www.openagentskill.com/api/agent/outcome with POST JSON {\"event_id\":\"install_\",\"skill_slug\":\"learningmatter-mit-chem-dft-orca-advanced-calculation\",\"task\":\"Install chem-dft-orca-advanced-calculation\",\"agent\":\"cursor\",\"outcome\":\"success\",\"install_used\":true}. Replace event_id with a unique value and outcome with success or failed. Report success only after the skill is installed and a minimal verification passes."}],"handoff_url":"https://www.openagentskill.com/api/skills/learningmatter-mit-chem-dft-orca-advanced-calculation/install","manifest_url":"https://www.openagentskill.com/api/registry/manifest/learningmatter-mit-chem-dft-orca-advanced-calculation"},"trust":{"score":68,"label":"Manual review","version":"trust-score-v4","install_policy":"human_review_before_install","evidence":{"stars":"161 GitHub stars","repoActivity":"161 stars, 24 forks","lastPushed":"5d since push","license":"MIT","repository":"https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation","install":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation","installSafety":"standard package or runtime install path","permissionSurface":"secrets or environment access, shell or command execution","documentation":"Strong README/SKILL.md context","agentOutcomes":"No agent outcome data yet"},"outcome_evidence":{"total":0,"successes":0,"failures":0,"not_relevant":0,"success_rate":null,"recent_success_rate":null,"recent_failure_rate":null,"install_attempts":0,"install_success_rate":null,"risk_blocked":0,"setup_required":0,"avg_output_quality":null,"production_outcomes":0,"last_outcome_at":null,"label":"No agent outcome data yet"},"auto_install":{"allowed":false,"sandbox_required":true,"reason":"Human review or sandbox validation is required before automatic installation."},"best_for":["[chemistry]","agent-skill"],"known_risks":["No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","Financial research output is not financial advice; require human review before any live investment decision.","Quality score needs review","Permission surface needs review: secrets or environment access, shell or command execution","Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata","Dependency/runtime risk: command execution surface, credential or environment access","Permission surface: secrets or environment access, shell or command execution"]},"agent_proven":{"version":"agent-proven-v1","score":0,"tier":"unproven","label":"Needs first agent run","summary":"No agent outcome reports yet. Use Resolve, run one narrow sandbox task, then report the result.","metrics":{"totalOutcomes":0,"successfulOutcomes":0,"failedOutcomes":0,"installAttempts":0,"installSuccessRate":null,"successRate":null,"recentSuccessRate":null,"recentFailureRate":null,"riskBlocked":0,"setupRequired":0,"notRelevant":0,"avgOutputQuality":null,"avgTimeToUsefulMs":null,"productionOutcomes":0,"humanReviewRequired":0,"uniqueAgents":0,"lastOutcomeAt":null},"signals":[],"penalties":["No real agent outcome evidence yet"]},"audit":{"score":76,"risk_level":"needs_review","risk_label":"Needs review","warnings":["Dependency or permission surface needs review","Permission surface may require sandboxing","Financial research output is not financial advice; require human review before any live investment decision","No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","The skill relies on an external ORCA binary and environment variable, which is clearly documented.","Financial research output is not financial advice; require human review before any live investment decision.","Quality score needs review","Permission surface needs review: secrets or environment access, shell or command execution"]},"safety_gate":{"tier":"blocked","label":"Blocked for auto-install","auto_install_policy":"block","auto_install_allowed":false,"human_review_required":true,"blocked":true,"recommended_action":"Do not auto-install. Inspect the source, dependencies, and permission surface first."},"quality":{"score":69,"label":"Promising"},"supply":{"track":"Research and knowledge work","scenario":"Document processing","maintenance":"5d since push","risk":"Needs review"},"alternative_skills":[],"do_not_use_when":["teams that need a vendor-supported SLA","production agents without a repository review","No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","No OpenAgentSkill engagement data yet","High-risk permission hints: Shell or command execution, Secrets or environment access","Dependency or permission surface needs review","Permission surface may require sandboxing","Financial research output is not financial advice; require human review before any live investment decision"],"agent_contract":{"task_input":"Use chem-dft-orca-advanced-calculation in an agent workflow","recommended_action":"Do not auto-install. Inspect the source, dependencies, and permission surface first.","install_policy":"block","minimum_review_before_use":["Trust: 68/100 Manual review","Audit: 76/100 Needs review","Safety: 36/100 Avoid automatic install","Review repository, license, install command, and permission surface before production use."],"expected_agent_output":{"selected_skill":"learningmatter-mit-chem-dft-orca-advanced-calculation (chem-dft-orca-advanced-calculation)","install_command":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation","risk_summary":"Needs review; Blocked for auto-install; Review before production","verification_result":"Report the smallest successful task, files touched, warnings, and any missing setup."}},"outcome_feedback":{"endpoint":"https://www.openagentskill.com/api/agent/outcome","method":"POST","requires_resolve_event_id":true,"event_id_source":"Use install_receipt.outcome_feedback.event_id or feedback.event_id returned by /api/agent/resolve for the current task.","expected_outcomes":["success","failed","not_relevant","blocked_by_risk","setup_required"],"payload_template":{"event_id":"","skill_slug":"learningmatter-mit-chem-dft-orca-advanced-calculation","task":"Use chem-dft-orca-advanced-calculation in an agent workflow","agent":"codex","outcome":"success","install_used":true,"risk_blocked":false,"setup_required":false,"task_success":true,"output_quality":4,"error_type":null,"human_review_required":false,"workspace":"sandbox","time_to_useful_ms":120000,"notes":"Report the smallest successful task, setup friction, files touched, and risk notes."}},"endpoints":{"web":"https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation","api":"https://www.openagentskill.com/api/agent/skills/learningmatter-mit-chem-dft-orca-advanced-calculation","audit":"https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation/audit","eval":"https://www.openagentskill.com/api/agent/evals?slug=learningmatter-mit-chem-dft-orca-advanced-calculation&task=Use%20chem-dft-orca-advanced-calculation%20in%20an%20agent%20workflow&max_risk=medium","resolve":"https://www.openagentskill.com/api/agent/resolve?task=Use%20chem-dft-orca-advanced-calculation%20in%20an%20agent%20workflow&agent=codex&max_risk=medium","receipt":"https://www.openagentskill.com/api/agent/receipt?task=Use%20chem-dft-orca-advanced-calculation%20in%20an%20agent%20workflow&agent=codex&max_risk=medium&format=text","install":"https://www.openagentskill.com/api/skills/learningmatter-mit-chem-dft-orca-advanced-calculation/install","manifest":"https://www.openagentskill.com/api/registry/manifest/learningmatter-mit-chem-dft-orca-advanced-calculation"}},"supply_profile":{"track":{"slug":"research","label":"Research and knowledge work","shortLabel":"Research","description":"Deep research, source comparison, literature review, RAG, knowledge search, and reports."},"scenario":{"label":"Document processing","description":"I need my agent to read PDFs, extract tables, and turn documents into structured data.","useCases":[{"slug":"document-processing","title":"Document processing"},{"slug":"research-agents","title":"Research agents"},{"slug":"coding-agents","title":"Coding agents"}]},"applicableAgents":["Claude Code","CLI","Codex","Cursor"],"install":{"ready":true,"command":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation","primaryTarget":"CLI","targetCount":4},"githubQuality":{"stars":161,"starsLabel":"161","forks":24,"license":"MIT","qualityScore":69,"trustScore":68,"auditScore":76},"maintenance":{"status":"fresh","label":"5d since push","daysSincePush":5,"lastPushedAt":"2026-09-03T06:44:16+00:00"},"risk":{"level":"needs_review","label":"Needs review","requiresReview":true,"notes":["Dependency or permission surface needs review","Permission surface may require sandboxing","Financial research output is not financial advice; require human review before any live investment decision","No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","The skill relies on an external ORCA binary and environment variable, which is clearly documented."]},"coverageTags":["Research","Document processing","[chemistry]","agent-skill"]},"audit":{"audit_score":76,"risk_level":"needs_review","risk_label":"Needs review","quality_score":69,"trust_score":68,"maintenance_score":100,"security_score":73,"install_score":92,"warnings":["Dependency or permission surface needs review","Permission surface may require sandboxing","Financial research output is not financial advice; require human review before any live investment decision","No critical security issues found. The skill runs ORCA, a legitimate scientific software, and does not execute arbitrary shell commands or access sensitive data.","The skill relies on an external ORCA binary and environment variable, which is clearly documented.","Financial research output is not financial advice; require human review before any live investment decision.","Quality score needs review","Permission surface needs review: secrets or environment access, shell or command execution","Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata","Dependency/runtime risk: command execution surface, credential or environment access","Permission surface: secrets or environment access, shell or command execution"]},"quality_signals":{"model":"v2","star_score":15.47,"usage_score":0,"review_score":5.25,"metadata_score":3,"freshness_score":15},"platforms":["Claude Code"],"use_cases":[{"slug":"document-processing","title":"Document processing","url":"https://www.openagentskill.com/use-cases/document-processing"},{"slug":"research-agents","title":"Research agents","url":"https://www.openagentskill.com/use-cases/research-agents"},{"slug":"coding-agents","title":"Coding agents","url":"https://www.openagentskill.com/use-cases/coding-agents"},{"slug":"github-automation","title":"GitHub automation","url":"https://www.openagentskill.com/use-cases/github-automation"}],"stacks":[{"slug":"research-report-agent","title":"Research report agent","url":"https://www.openagentskill.com/collections/research-report-agent"},{"slug":"coding-review-agent","title":"Coding review agent","url":"https://www.openagentskill.com/collections/coding-review-agent"},{"slug":"content-growth-agent","title":"Content growth agent","url":"https://www.openagentskill.com/collections/content-growth-agent"}],"install":"npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-advanced-calculation","install_targets":[{"id":"openagentskill-cli","label":"CLI","title":"OpenAgentSkill CLI","kind":"command","value":"npx --yes https://github.com/Leon-Drq/openagentskill/releases/download/cli-v0.3.0/openagentskill-0.3.0.tgz add learningmatter-mit-chem-dft-orca-advanced-calculation","description":"Resolve policy, run the source installer safely, and report a verified install receipt.","copyLabel":"Copy command"},{"id":"codex","label":"Codex","title":"Codex install prompt","kind":"agent-prompt","value":"Install the \"chem-dft-orca-advanced-calculation\" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation. Read its SKILL.md or equivalent instructions first, install only the files needed for this workspace, and summarize any required setup before using it. Skill purpose: Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more. After the install attempt, report the result to https://www.openagentskill.com/api/agent/outcome with POST JSON {\"event_id\":\"install_\",\"skill_slug\":\"learningmatter-mit-chem-dft-orca-advanced-calculation\",\"task\":\"Install chem-dft-orca-advanced-calculation\",\"agent\":\"codex\",\"outcome\":\"success\",\"install_used\":true}. Replace event_id with a unique value and outcome with success or failed. Report success only after the skill is installed and a minimal verification passes.","description":"Give Codex a repo-aware install prompt when the skill is not available through a local CLI.","copyLabel":"Copy prompt"},{"id":"claude-code","label":"Claude Code","title":"Claude Code skill prompt","kind":"agent-prompt","value":"Add \"chem-dft-orca-advanced-calculation\" as a Claude Code skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation. Inspect the skill instructions, place the reusable skill files in the appropriate local skills location for this project, and report the activation steps. Skill purpose: Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more. After the install attempt, report the result to https://www.openagentskill.com/api/agent/outcome with POST JSON {\"event_id\":\"install_\",\"skill_slug\":\"learningmatter-mit-chem-dft-orca-advanced-calculation\",\"task\":\"Install chem-dft-orca-advanced-calculation\",\"agent\":\"claude-code\",\"outcome\":\"success\",\"install_used\":true}. Replace event_id with a unique value and outcome with success or failed. Report success only after the skill is installed and a minimal verification passes.","description":"Use this prompt to ask Claude Code to add the skill and explain the local activation steps.","copyLabel":"Copy prompt"},{"id":"cursor","label":"Cursor","title":"Cursor rule prompt","kind":"agent-prompt","value":"Turn \"chem-dft-orca-advanced-calculation\" from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation into a reusable Cursor project rule or agent instruction. Preserve the core workflow, adapt paths to this repo, and keep the rule scoped to tasks where it is relevant. Skill purpose: Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, excited states, relativistic effects, advanced SCF, NMR/EPR, and more. After the install attempt, report the result to https://www.openagentskill.com/api/agent/outcome with POST JSON {\"event_id\":\"install_\",\"skill_slug\":\"learningmatter-mit-chem-dft-orca-advanced-calculation\",\"task\":\"Install chem-dft-orca-advanced-calculation\",\"agent\":\"cursor\",\"outcome\":\"success\",\"install_used\":true}. Replace event_id with a unique value and outcome with success or failed. Report success only after the skill is installed and a minimal verification passes.","description":"Use this when installing as Cursor project rules or reusable agent instructions.","copyLabel":"Copy prompt"}],"repository":"https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation","github_repo":"learningmatter-mit/AtomisticSkills","version":"1.0.0","license":"MIT","urls":{"web":"https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-advanced-calculation","repository":"https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-advanced-calculation","api":"/api/agent/skills/learningmatter-mit-chem-dft-orca-advanced-calculation","install_api":"/api/skills/learningmatter-mit-chem-dft-orca-advanced-calculation/install"},"meta":{"created_at":"2026-09-06T11:55:52.381939+00:00","updated_at":"2026-09-06T11:55:52.489231+00:00","agent_friendly":true}}