Route DeePMD-kit requests to training, inference, or MD sub-skills.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill deepmd-router
Please help me install this Agent Skill. Skill: deepmd-router Source: https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow/skills/deepmd Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill deepmd-router
Route DeePMD-kit requests to the appropriate sub-skills, enabling seamless end-to-end workflows across training, inference, and MD tasks.
Route a training request to train/SKILL.md, an inference request to inference/SKILL.md, or a MD workflow to ../lammps/deepmd/SKILL.md.
High-intent search queries and answers about installing and using this skill.
DeePMD-kit requests are routed to specific sub-skills based on user intent: training tasks go to the train skill, while inference tasks are directed to the inference skill to ensure proper execution.
Yes, molecular dynamics workflows are routed to the LAMMPS DeePMD sub-skill, enabling seamless execution of MD tasks using deep learning potentials within the LAMMPS environment.
Centralized routing directs DeePMD-kit tasks to appropriate sub-skills for training, inference, or MD execution, enforcing a consistent workflow policy and common decision guide across all operations.
Yes, this routing skill assumes DeePMD-kit is already installed in your environment, as it acts as a centralized router directing tasks to specific sub-skills without handling installation.
Yes, this routing skill is useful in pipelines that combine deep learning based potentials with HPC scheduling and post-processing, maintaining a consistent workflow policy across combined tasks.
You should not use this routing skill if DeePMD-kit is not installed, or if your workflow falls outside of training, inference, and MD execution, as it strictly enforces routing to these specific sub-skills.
jinzhezenggroupTrain DeePMD-kit models with SE_E2_A descriptor and PyTorch backend.
jaechang-hitsAnalyze molecular dynamics trajectories with MDAnalysis for RMSD, RMSF, and PCA.
Hello-QMRoute LAMMPS dynamics requests to DeePMD, ReaxFF, or general MD sub-skills.
jinzhezenggroupTrain DeePMD-kit models with the DPA3 descriptor using dp --pt train.
