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deepmodeling
Profil créateur GitHub

deepmodeling

Vue par dépôt de 24 skills collectés dans 4 dépôts GitHub.

skills collectés
24
dépôts
4
mis à jour
30 oct. 2026
explorateur de dépôts

Dépôts et skills représentatifs

add-device
Développeurs de logiciels

Guide for adding new devices to Uni-Lab-OS (接入新设备). Uses @device decorator + AST auto-scanning instead of manual YAML. Walks through device category, communication protocol, driver creation with decorators, and graph file setup. Use when the user wants to…

23 mai 2026
virtual-workbench
Développeurs de logiciels

Operate Virtual Workbench via REST API — prepare materials, move to heating stations, start heating, move to output, transfer resources. Use when the user mentions virtual workbench, virtual_workbench, 虚拟工作台, heating stations, material processing, or…

23 mai 2026
filter-workflow-by-tags
Développeurs de logiciels

Query backend workflow list, aggregate all tags, and filter workflows by domain/scenario requirements using tags. Use when the user wants to search workflows, find workflows by tags, list available workflow tags, filter workflows by category/domain/scenario,…

14 mai 2026
add-resource
Développeurs de logiciels

Guide for adding new resources (materials, bottles, carriers, decks, warehouses) to Uni-Lab-OS (添加新物料/资源). Uses @resource decorator for AST auto-scanning. Covers Bottle, Carrier, Deck, WareHouse definitions. Use when the user wants to add resources, define…

15 avr. 2026
add-workstation
Développeurs de logiciels

Guide for adding new workstations to Uni-Lab-OS (接入新工作站). Uses @device decorator + AST auto-scanning. Walks through workstation type, sub-device composition, driver creation, deck setup, and graph file. Use when the user wants to add a workstation, create a…

15 avr. 2026
batch-insert-reagent
Développeurs de logiciels

Batch insert reagents into Uni-Lab platform — add chemicals with CAS, SMILES, supplier info. Use when the user wants to add reagents, insert chemicals, batch register reagents, or mentions 录入试剂/添加试剂/试剂入库/reagent.

15 avr. 2026
batch-submit-experiment
Développeurs de logiciels

Batch submit experiments (notebooks) to the Uni-Lab cloud platform (leap-lab) — list workflows, generate node_params from registry schemas, submit multiple rounds, check notebook status. Use when the user wants to submit experiments, create notebooks, batch…

15 avr. 2026
create-device-skill
Développeurs de logiciels

Create a skill for any Uni-Lab device by extracting action schemas from the device registry. Use when the user wants to create a new device skill, add device API documentation, or set up action schemas for a device.

15 avr. 2026
Affichage de 8 skills collectés sur 10.
deepmd-install
non classé

Install DeePMD-kit with pip, conda, dp1s, an offline package, Docker, or source code. Use for PyTorch, TensorFlow, JAX, or Paddle on CPU, CUDA, or ROCm, and for backend-enabled or backend-neutral C/C++ interfaces and DeePMD-enabled LAMMPS.

30 oct. 2026
deepmd-finetune-dpa4
non classé

Fine-tune a DPA4 model in DeePMD-kit. Use for standard or LoRA fine-tuning from a DPA4/SeZM .pt checkpoint, validation and .pt2 export.

15 oct. 2026
deepmd-python-inference
non classé

Run Python inference with DeePMD-kit models using the DeepPot API. Use when the user wants to load a checkpoint, frozen model (.pb or .pth), DPA4/SeZM AOTInductor deployment archive (.pt2), or built-in pretrained model in Python; predict energy/force/virial;…

15 oct. 2026
deepmd-train
non classé

Train DeePMD-kit models with progressive disclosure. Use when the user wants to train a DeePMD-kit potential, prepare an input.json, choose between model families such as se_e2_a/DeepPot-SE, DPA3, DPA4/SeZM, and DPA4C, run `dp train`, monitor learning curves,…

15 oct. 2026
lammps-deepmd
non classé

A tool and knowledge base for running molecular dynamics (MD) simulations in LAMMPS with the DeePMD-kit plugin. It handles input script preparation, ensemble selection (NVE/NVT/NPT), and execution with a verified DeePMD-enabled runtime. USE WHEN you need to…

15 oct. 2026
deepmd-finetune-dpa3
Développeurs de logiciels

Fine-tune a DPA3 model in DeePMD-kit using the PyTorch backend. Use when the user wants to adapt a pre-trained DPA3 model to a new downstream dataset. Supports fine-tuning from a self-trained DPA3 model (.pt checkpoint), from a multi-task pre-trained model,…

3 juin 2026
debug-gradient-flow
Développeurs de logiciels

Diagnose gradient flow issues in training, especially for compiled models (torch.compile/make_fx). Systematically isolates which loss components (energy, force, virial) contribute gradients to which parameters, and identifies where the gradient chain breaks.

3 mars 2026
add-descriptor
Développeurs de logiciels

Guides through adding a new descriptor type to deepmd-kit. Covers implementing in dpmodel (array-API-compatible), wrapping for JAX/pt_expt backends, hard-coding for PT/PD, registering arguments, and writing all required tests.

22 févr. 2026
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