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vasp-batch-execution

Use this skill for dispatching prepared VASP jobs with vasp_execute_batch, choosing valid input/output layouts, avoiding nested or overlapping calc trees, and collecting clean failure evidence.

69

Quality

85%

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SKILL.md
Quality
Evals
Security

Quality

Content

92%Weight 40%Scale 1-5

Reviews the quality of instructions and guidance provided to agents. Good implementation is clear, handles edge cases, and produces reliable results.

An exemplary lean instruction-only skill body: a checklist-style Quick Start, a validated batch workflow with pre-flight layout checks and a failure-triage loop, and a concrete output contract. The only real gap is the absence of a sample tool invocation showing argument layout, which keeps actionability at 4 rather than 5.

Suggestions

Add one short example invocation of vasp_execute_batch with representative input_dir/output_dir values so the argument layout is copy-paste ready.

Rename the '## References' section (e.g. '## Follow-up reads') to avoid implying bundle reference files that do not exist.

DimensionReasoningScore

Conciseness

Lean and efficient throughout: no explanation of what VASP or DPDispatcher are, no padding, and every line states a rule, a file to read, or an output field. Matches the 'every token earns its place' anchor.

5 / 5

Actionability

Concrete, specific guidance: exact tool name ('vasp_execute_batch', with 'do not use deprecated vasp_execute'), exact state file ('_BATCH_STATE.json'), precise layout rules, and a named output contract. For an instruction-only skill the guidance is actionable; not score 5 because there is no example invocation showing argument shapes (e.g., relative input_dir/output_dir values), leaving a minor gap for a first-time execution.

4 / 5

Workflow Clarity

Clear four-step sequence with explicit validation checkpoints ('Validate the execution layout' as step 1, 'Read _BATCH_STATE.json first') and an error-recovery feedback loop (inspect focused failure evidence, rerun only the failed subset into a fresh output root). This satisfies the batch-operation validation requirement, so the score-3 cap does not apply; not score 4 because checkpoints are explicit at both pre-submission and post-failure stages.

5 / 5

Progressive Disclosure

The body is under 50 lines, well-organized into Overview/Quick Start/Tools/Workflow/Output Contract sections, no bundle files exist, and no references are made to missing files — the 'no need for external references, well-organized sections' condition for a 5 is met. Note the '## References' section contains behavioral guidance about bash usage rather than file references, which is a trivial naming quirk, not a broken navigation link.

5 / 5

Total

19

/

20

Passed

Description

78%Weight 40%Scale 1-5

Based on the skill's description, can an agent find and select it at the right time? Clear, specific descriptions lead to better discovery.

A strong, specific description that names the tool, the domain, and four concrete capabilities with an explicit 'Use this skill for...' trigger. Its main weakness is trigger-term breadth — it relies on a single domain phrasing and misses synonyms like 'run'/'submit' and file-level markers (INCAR, POSCAR) that would widen natural triggering.

Suggestions

Add natural trigger phrases covering synonyms, e.g. 'Use when the user asks to run, submit, or batch-execute prepared VASP calculations' to strengthen trigger_term_quality.

Mention file-level markers users actually reference, such as INCAR/POSCAR calc folders, so the description matches how users phrase the request.

Broaden capability coverage slightly (single-folder vs batch modes, rerunning failed subsets) to close the completeness/specificity gaps toward the top anchor.

DimensionReasoningScore

Specificity

The description names several concrete actions — 'dispatching prepared VASP jobs with vasp_execute_batch', 'choosing valid input/output layouts', 'avoiding nested or overlapping calc trees', 'collecting clean failure evidence' — anchored to a specific tool. Not score 5 because coverage has gaps: no mention of single-folder vs batch modes, triaging, or rerunning failed subsets, and the layout/tree actions partially overlap.

4 / 5

Completeness

Both 'what' (dispatching prepared VASP jobs, layout choices, failure evidence collection) and 'when' ('Use this skill for dispatching prepared VASP jobs...') are present. Not score 5 because the 'when' is a single implicit domain trigger rather than explicit trigger phrases like 'use when the user asks to run or submit VASP calculations'; not score 3 because the trigger clause is explicitly stated, not merely implied.

4 / 5

Trigger Term Quality

Good keyword coverage with natural terms users would say: 'VASP jobs', 'dispatching', 'batch', 'input/output layouts'. Not score 5 because common synonyms and file-level triggers are missing — a user saying 'run my VASP calculations', 'submit', or mentioning INCAR/POSCAR files would not literally match.

4 / 5

Distinctiveness Conflict Risk

Clear niche: 'VASP jobs', 'vasp_execute_batch', 'calc trees', and 'failure evidence' are highly domain-specific and would not plausibly trigger any other skill. Minimal conflict risk.

5 / 5

Total

17

/

20

Passed

Validation

93%

Checks the skill against the spec for correct structure and formatting. All validation checks must pass before discovery and implementation can be scored.

Validation — 15 / 16 Passed

Validation for skill structure

CriteriaDescriptionResult

metadata_version

'metadata.version' is missing

Warning

Total

15

/

16

Passed

Repository
fernandezbaptiste/CatMaster
Reviewed

Table of Contents

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