Prepare ASE molecular-dynamics workflow tasks with backend-agnostic controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, thermostat, and output policies.
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What the file says
# ASE MD Workflow (Subskill)
## Scope
This subskill prepares MD workflow tasks only.
It should generate:
- ASE MD workflow script
- ensemble/integrator/thermostat settings
- trajectory/output policy
## Must provide
- structure input
- selected backend adapter
- timestep and number of steps
- ensemble intent and temperature policy
## Usually should be explicit
- pressure/barostat policy when relevant
- initial velocity policy
- checkpoint/restart policy
## Expected output
1. MD workflow script/layout
1. MD control summary
1. assumptions and unresolved choices
1. handoff note to `dpdisp-submit` if execution is requested
The line at the top of this page pins the label v0.1.0, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
GET https://markdownregistry.com/api/v1/artifacts/art_bpp26yqur5ztiipl
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/md
GET https://markdownregistry.com/api/v1/blob/5912c73f04f7ee780fa810a4a325ed53876608b13ba90024fe2c4a87271e3e8b
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