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@Copilot Copilot AI commented Aug 22, 2025

This PR adds comprehensive documentation for all software packages supported by DP-GEN, addressing the need for centralized information about available MD engines and first-principles calculation software.

Changes Made

  • Added new documentation page: doc/overview/supported-software.md with detailed information about all supported software
  • Updated documentation index: Added the new page to doc/index.rst in the Overview section
  • Comprehensive coverage: Documents all 13 supported software packages with descriptions, key features, and usage guidelines

Documentation Structure

The new documentation page is organized into clear sections:

Molecular Dynamics (MD) Engines

  • LAMMPS: General-purpose materials modeling with deep potential integration
  • Amber: Biomolecular simulations with DPRc support for reactive systems
  • Calypso: Crystal structure prediction using particle swarm optimization
  • Gromacs: High-performance MD simulations optimized for biological systems

First-Principles (FP) Calculation Software

  • VASP: Plane-wave DFT calculations widely used in materials science
  • Gaussian: Quantum chemistry software for molecular systems
  • Siesta: Electronic structure code efficient for large systems (1000+ atoms)
  • CP2K: Mixed basis set DFT with linear scaling capabilities
  • ABACUS: Versatile DFT package with native ML potential support
  • Amber DPRc: Specialized interface for reactive force field simulations
  • PWmat: GPU-accelerated plane-wave DFT calculations
  • PWSCF (Quantum ESPRESSO): Open-source DFT suite with extensive capabilities
  • Custom: User-defined interfaces for specialized calculation methods

Key Features

Each software entry includes:

  • Brief description and primary use cases
  • Key technical features relevant to DP-GEN workflows
  • Official website links for further reference
  • Specific usage notes within DP-GEN context
  • Configuration requirements and recommendations

Additional Sections

  • Software selection guidelines for choosing appropriate tools based on system type and requirements
  • Configuration notes covering installation, machine files, input preparation, and performance considerations
  • Cross-references to existing parameter documentation and examples

Validation

  • Documentation builds successfully without errors using Sphinx
  • All external links are functional and point to official software websites
  • Page is properly integrated into the documentation navigation structure
  • Content follows existing documentation style and formatting conventions

This comprehensive reference will help users make informed decisions about software selection and configuration for their DP-GEN workflows.

Fixes #1003.


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Copilot AI and others added 2 commits August 22, 2025 15:23
Co-authored-by: njzjz <9496702+njzjz@users.noreply.github.com>
Co-authored-by: njzjz <9496702+njzjz@users.noreply.github.com>
@Copilot Copilot AI changed the title [WIP] [Documentation] add documentation for different software Add comprehensive documentation for supported software Aug 22, 2025
Copilot finished work on behalf of njzjz August 22, 2025 15:26
@Copilot Copilot AI requested a review from njzjz August 22, 2025 15:26
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[Documentation] add documentation for different software
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