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DeePMD-kit Logo
v3.0.0a0

Getting Started

  • Getting Started

Advanced

  • 1. Backend
  • 2. Installation
  • 3. Data
  • 4. Model
  • 5. Training
  • 6. Freeze and Compress
  • 7. Test
  • 8. Inference
  • 9. Command line interface
  • 10. Integrate with third-party packages
  • 11. Use NVNMD
  • 12. FAQs

Tutorial

  • Tutorials
  • Publications

Developer Guide

  • Find DeePMD-kit C/C++ library from CMake
  • Create a model in TensorFlow
  • Create a model in PyTorch
  • Atom Type Embedding
  • Coding Conventions
  • CI/CD
  • Python API
  • OP API
  • C++ API
  • C API
  • Core API

Project Details

  • License
  • Authors and Credits
  • Logo
DeePMD-kit
  • Directory include
  • Edit on GitHub

Directory include

↰ Parent directory (source/lib)

Directory path: source/lib/include

Files

  • File ComputeDescriptor.h

  • File coord.h

  • File device.h

  • File DeviceFunctor.h

  • File env_mat.h

  • File env_mat_nvnmd.h

  • File errors.h

  • File ewald.h

  • File fmt_nlist.h

  • File gelu.h

  • File gpu_cuda.h

  • File gpu_rocm.h

  • File map_aparam.h

  • File neighbor_list.h

  • File neighbor_stat.h

  • File pair_tab.h

  • File pairwise.h

  • File prod_env_mat.h

  • File prod_env_mat_nvnmd.h

  • File prod_force.h

  • File prod_force_grad.h

  • File prod_virial.h

  • File prod_virial_grad.h

  • File region.h

  • File SimulationRegion.h

  • File SimulationRegion_Impl.h

  • File soft_min_switch.h

  • File soft_min_switch_force.h

  • File soft_min_switch_force_grad.h

  • File soft_min_switch_virial.h

  • File soft_min_switch_virial_grad.h

  • File switcher.h

  • File tabulate.h

  • File utilities.h


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