deepmodeling
7 verified skills4,857 total stars
debug-gradient-flow
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.
development1,910
add-descriptor
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.
development1,910
dpdata-plugin
Create and install dpdata plugins (especially custom Format readers/writers) using Format.register(...) and pyproject.toml entry_points under 'dpdata.plugins'. Use when extending dpdata with new formats or distributing plugins as separate Python packages.
tools245
dpdata-driver
Use dpdata Python Driver plugins to label systems (energies/forces/virials) via System.predict(), list available drivers, and build Driver objects (ase/deepmd/gaussian/sqm/hybrid). Use when working with dpdata Python API (not CLI) and you need driver-based energy/force prediction, plugin registration keys, or examples of using dpdata with ASE calculators or DeePMD models.
tools245
dpdata-cli
Convert and manipulate atomic simulation data formats using dpdata CLI. Use when converting between DFT/MD output formats (VASP, LAMMPS, QE, CP2K, Gaussian, ABACUS, etc.), preparing training data for DeePMD-kit, or working with DeePMD formats. Supports 50+ formats including deepmd/raw, deepmd/comp, deepmd/npy, deepmd/hdf5.
tools245
dpdata-minimizer
Minimize geometries with dpdata minimizer plugins via System.minimize(), including how minimizers relate to drivers (ASEMinimizer needs a dpdata Driver) and how to list supported minimizers (ase/sqm). Use when doing geometry optimization/minimization through dpdata Python API.
tools245
dpdisp-submit
Run Shell commands as computational jobs, on local machines or HPC clusters, through Shell, Slurm, PBS, LSF, Bohrium, etc. USE WHEN the user needs to submit batch jobs to a cluster, run commands on a remote server, execute tasks via job schedulers (Slurm, PBS, LSF), or safely run long-term/background shell commands that require state tracking and auto-recovery.
tools57