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pycalphad

Computes finite-temperature CALPHAD equilibria, phase fractions, and phase compositions from thermodynamic TDB databases using pycalphad. Use for alloy phase stability, equilibrium temperature sweeps, tie lines, lever-rule checks, or reproducible phase-fraction calculations with explicit components and mole-fraction conditions.

77

Quality

97%

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SecuritybySnyk

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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.

A strong, dense body: fully executable commands, a sequenced workflow with real validation feedback loops, and clean one-level progressive disclosure into verified bundle files. The only weakness is conciseness — scattered version/date provenance and a few redundant sentences could be trimmed.

Suggestions

Consolidate the pinned-version and last-tested provenance (Python 3.12, pycalphad 0.11.2, NumPy 2.5.3, 2026-10-01) into a single short line or the frontmatter metadata instead of repeating it across the 'Execute the tested example' and 'Boundaries and upstream contracts' sections.

Cut the redundant restatement "It does not silently remove requested phases" — the preceding sentence ("incompatible or automatically filtered order/disorder phase sets produce an explicit error") already conveys it.

Tighten the upstream-drift paragraph to its essential warning (latest docs describe 0.11.3 dev builds; helper verified against stable 0.11.2), dropping the source-vs-wheel checking detail.

DimensionReasoningScore

Conciseness

The body is dense and skill-specific — no explaining of concepts Claude already knows, and version-specific facts ("pycalphad clips independent mole fractions to [1e-10, 1-1e-10]") earn their tokens. Below score 5 because time-sensitive material ("Tested on Python 3.12, pycalphad 0.11.2, and NumPy 2.5.3", "exercised against stable 0.11.2 on 2026-10-01", "Upstream latest documentation currently describes 0.11.3 development builds") is woven through the body rather than isolated, and a few sentences are trimmable ("It does not silently remove requested phases" restates the prior sentence).

4 / 5

Actionability

Fully executable, copy-paste-ready command with pinned versions and exact paths (uv run ... scripts/equilibrate.py ... ideal-cu-ni.tdb ... equilibrium.json equilibrium-result), a concrete settings file to copy, and an expected-results table covering the common case (900/1100/1300 K with phase fractions and X(Ni) values). Not score 4 because no key execution detail is missing.

5 / 5

Workflow Clarity

The six-step workflow is clearly sequenced with explicit validation checkpoints and feedback loops: "Check finite Gibbs energies, phase fractions summing to one, reconstructed bulk composition, and stability to doubled pdens. Near transitions, refine temperatures and sampling density further." Failures are surfaced ("Failed checks remain visible in the report rather than being relabeled as convergence"), and step 6 is a delivery checklist. Matches the anchor-5 validate/fix/retry pattern.

5 / 5

Progressive Disclosure

SKILL.md is an organized overview with well-signaled, one-level-deep references that all exist in the bundle: [references/model-and-validation.md], [assets/ideal-cu-ni.tdb], [assets/equilibrium.json], plus scripts/equilibrate.py invoked by the exact command. Deep material (native Model/Workspace contracts, miscibility-gap handling) is correctly pushed to the reference file, not inlined.

5 / 5

Total

19

/

20

Passed

Description

100%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.

The description explicitly answers what and when with concrete trigger phrases, dense natural domain terminology, and clean third-person voice. It is specific to a niche with essentially no overlap risk.

DimensionReasoningScore

Specificity

Quotes multiple concrete actions — "Computes finite-temperature CALPHAD equilibria, phase fractions, and phase compositions from thermodynamic TDB databases using pycalphad" — naming three specific outputs plus the input format and tool. Coverage is comprehensive for the skill's scope and written in third person; not score 4 because there are no meaningful gaps in the action list.

5 / 5

Completeness

Both questions answered explicitly: what — "Computes finite-temperature CALPHAD equilibria, phase fractions, and phase compositions... using pycalphad"; when — "Use for alloy phase stability, equilibrium temperature sweeps, tie lines, lever-rule checks, or reproducible phase-fraction calculations with explicit components and mole-fraction conditions". Matches the anchor-5 example structure exactly.

5 / 5

Trigger Term Quality

Natural domain phrases a materials user would say are densely covered: "alloy phase stability", "equilibrium temperature sweeps", "tie lines", "lever-rule checks", "phase fractions", "mole-fraction conditions", plus tool/format terms "CALPHAD", "TDB", "pycalphad". Not score 4 because keyword coverage spans synonyms across the whole niche (only "phase diagram" as a literal phrase is absent).

5 / 5

Distinctiveness Conflict Risk

A clear niche (CALPHAD/pycalphad/TDB equilibrium computation) with distinct triggers; no other plausible skill would claim these terms. Minimal conflict risk.

5 / 5

Total

20

/

20

Passed

Validation

100%

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

Validation — 16 / 16 Passed

Validation for skill structure

No warnings or errors.

Repository

K-Dense-AI/scientific-agent-skills

Path

skills/pycalphad/SKILL.md

Reviewed

Table of Contents

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