atomistic-workflows
Sets up and reports atomistic calculations so they are reproducible and converged, covering ASE Atoms, calculators, optimizers and MD drivers, pymatgen structures, symmetry analysis and the Materials Project API, LAMMPS and GROMACS input basics for molecular dynamics, convergence tests for k-points, plane-wave cutoffs and timesteps, the unit system each code uses, energy-minimization stopping criteria, and archiving of exact input files. Use for DFT, classical or machine-learned potential simulations of molecules, crystals, surfaces and liquids; use molecular-dynamics for biomolecular trajectory analysis and pymatgen for detailed library usage.
Quality
Validation
81%Checks the skill against the spec for correct structure and formatting. All validation checks must pass before discovery and implementation can be scored.
Validation — 13 / 16 Passed
Validation for skill structure
| Criteria | Description | Result |
|---|---|---|
allowed_tools_field | 'allowed-tools' must be a string, got object | Fail |
metadata_version | 'metadata.version' is missing | Warning |
frontmatter_unknown_keys | Unknown frontmatter key(s) found; consider removing or moving to metadata | Warning |
Total | 13 / 16 Failed | |
- Reviewed
Table of Contents
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