onescience_run_manifest.yaml

onescience_manifest_version: '0.1'
resource_type: dataset
resource:
  id: OneScience/MatPL
  name: MatPL
  domain: matchem
  domain_tags:
  - matchem
  - matpl
  - nep
  - mlip
  task: nep_training_data
  task_tags:
  - movement
  - pwmlff_npy
  - extxyz
  - energy_force_virial
  modalities:
  - atomistic_structure
  input_formats:
  - pwmat_movement
  - pwmlff_npy
  - extxyz
  output_formats: []
  summary: NEP 示例使用的 MatPL 多体系材料势数据集。
platform_resource:
  primary:
    platform: modelscope
    repo_id: OneScience/MatPL
    repo_type: dataset
    url: https://modelscope.cn/datasets/OneScience/MatPL
    revision: main
    readme_path: README.md
    manifest_path: manifest.yaml
  mirrors: []
  access:
    visibility: public
    license: null
website_integration:
  enabled: true
  click_target:
    platform: modelscope
    resource_url: https://modelscope.cn/datasets/OneScience/MatPL
  llm_handoff:
    readme_required: true
    manifest_required: true
    download_readme_first: true
    resolve_related_models: true
    default_run_goal: minimal_validation
runtime:
  enabled: true
  onescience_domain: matchem
  min_onescience_version: null
  supported_execution:
  - local
  - local_slurm
  - remote_slurm
  - scnet_mcp
onescience:
  repo: https://gitee.com/onescience-ai/onescience
  official_links:
    gitee:
      doc: https://gitee.com/onescience-ai/onescience-doc
      onescience: https://gitee.com/onescience-ai/onescience
      skills: https://gitee.com/onescience-ai/oneskills
    github:
      doc: https://github.com/onescience-ai/OneScience-doc
      onescience: https://github.com/onescience-ai/OneScience
      skills: https://github.com/onescience-ai/oneskills
  install:
    required_by_default: false
    command: bash install.sh matchem
  source_paths:
  - matchem/matpl
  compatibility:
    examples_path: examples/matchem/nep
    status: examples_compatible
runtime_package:
  kind: standard_runtime_package
  package_root: .
  standard_layout:
    workdir: .
    config_dir: metadata
    checkpoint_dir: null
    data_dir: data
    output_dir: outputs
  apply_policy:
    mode: direct_use
    target: session_workdir
    overwrite: true
    protect_installed_onescience: true
  entry_files:
  - scripts/validate_matpl.py
  - metadata/schema.yaml
  - metadata/sha256_manifest.txt
  - data/MatPL/
  entrypoints:
    preflight: scripts/validate_matpl.py
    inference: null
    train: null
    finetune: null
    evaluate: null
    visualize: null
    deploy: null
files:
  model_files: []
  dataset_files:
  - id: matpl_data
    path: data/MatPL/
    role: training_data
    description_zh: MatPL AuAg、Cu、HfO2、LiSiC 数据。
    required: true
    required_for:
    - preflight
    - train
    - evaluate
    format: movement_npy_extxyz
    source:
      platform: modelscope
      repo_id: OneScience/MatPL
      repo_type: dataset
      path: data/MatPL/
      revision: main
      url: null
      download_method: command_ref
      command_ref: commands.download.download_dataset_package
    mirrors: []
    local_path: session_workdir/data/MatPL/
    size: 38M
    checksum: metadata/sha256_manifest.txt
    large_file: false
  config_files:
  - id: schema
    path: metadata/schema.yaml
    role: schema
    description_zh: MatPL 数据结构和校验说明。
    required: true
    required_for:
    - preflight
    format: yaml
    source:
      platform: modelscope
      repo_id: OneScience/MatPL
      repo_type: dataset
      path: metadata/schema.yaml
      revision: main
      url: null
      download_method: command_ref
      command_ref: commands.download.download_dataset_package
    mirrors: []
    local_path: session_workdir/metadata/schema.yaml
    size: null
    checksum: null
    large_file: false
  - id: sha256_manifest
    path: metadata/sha256_manifest.txt
    role: checksum
    description_zh: 所有 data/ 文件 SHA256 清单。
    required: true
    required_for:
    - preflight
    format: txt
    source:
      platform: modelscope
      repo_id: OneScience/MatPL
      repo_type: dataset
      path: metadata/sha256_manifest.txt
      revision: main
      url: null
      download_method: command_ref
      command_ref: commands.download.download_dataset_package
    mirrors: []
    local_path: session_workdir/metadata/sha256_manifest.txt
    size: null
    checksum: null
    large_file: false
  sample_files: []
relations:
  required_datasets: []
  optional_datasets: []
  compatible_models:
  - id: OneScience/NEP
    role: compatible_model
    required_for:
    - preflight
    - train
    - evaluate
    resource_ref:
      platform: modelscope
      repo_id: OneScience/NEP
      repo_type: model
      url: https://modelscope.cn/models/OneScience/NEP
      revision: main
      readme_path: README.md
      manifest_path: manifest.yaml
    expected_dataset_local_path: data/MatPL
run_matrix:
  scenarios:
  - name: minimal_validation
    default: true
    capability: preflight
    required_datasets:
    - id: OneScience/MatPL
      role: self_dataset
      local_path: data/MatPL
    required_model_files: []
    required_data_files:
    - data/MatPL/Cu/pwdata/0_300_MOVEMENT
    - data/MatPL/AuAg/AuAg-5762.xyz
    - data/MatPL/HfO2/pwdata/
    preconditions:
    - 数据文件已放在 data/MatPL/。
    command_refs:
    - commands.preflight.validate_dataset
    outputs:
    - path: stdout
      description_zh: MatPL 数据结构和 SHA256 校验结果。
capabilities:
  inference: false
  train: false
  finetune: false
  evaluate: true
  visualize: false
  deploy: false
commands:
  download:
  - name: download_dataset_package
    target: dataset
    repo_id: OneScience/MatPL
    source: .
    local_path: session_workdir/
    required: true
    required_for:
    - preflight
    - train
    cwd: .
    command: modelscope download --dataset OneScience/MatPL --local_dir session_workdir
    expected_outputs:
    - path: session_workdir/data/MatPL/Cu/pwdata/0_300_MOVEMENT
      type: file
    success_criteria:
    - exit_code == 0
    - output_path_exists
  preflight:
  - name: validate_dataset
    description: 检查 MatPL Movement、xyz、npy 和 SHA256。
    cwd: .
    command: python scripts/validate_matpl.py --dataset-root data/MatPL --checksum-manifest metadata/sha256_manifest.txt
    required_files:
    - scripts/validate_matpl.py
    - metadata/sha256_manifest.txt
    - data/MatPL/Cu/pwdata/0_300_MOVEMENT
    required_env:
    - python
    - numpy
    expected_outputs:
    - path: stdout
      type: text
    success_criteria:
    - exit_code == 0
  prepare: []
  inference: []
  train: []
  finetune: []
  evaluate:
  - name: validate_for_nep
    description: 作为 NEP 适配数据运行同一数据读取验证。
    cwd: .
    command: python scripts/validate_matpl.py --dataset-root data/MatPL --checksum-manifest metadata/sha256_manifest.txt
    required_files:
    - data/MatPL/Cu/pwdata/0_300_MOVEMENT
    required_env:
    - python
    - numpy
    expected_outputs:
    - path: stdout
      type: text
    success_criteria:
    - exit_code == 0
  visualize: []
  deploy: []
expected_outputs:
- path: stdout
  type: text
  description_zh: MatPL 数据验证通过，输出体系、npy 数量和 SHA256 条目数。
diagnostics:
- error_pattern: missing file
  likely_cause: 数据集未完整下载或 cwd 不在数据集包根目录。
  action: 执行 modelscope download --dataset OneScience/MatPL --local_dir session_workdir。
- error_pattern: checksum mismatch
  likely_cause: 数据文件损坏或未完整复制。
  action: 重新同步 matchem/matpl 到 modelscope_standardized/dataset/matchem_MatPL/data/MatPL 并重新生成 SHA256 清单。
domain_extension:
  matchem:
    dataset_family: MatPL
    systems:
    - AuAg
    - Cu
    - HfO2
    - LiSiC
    formats:
    - pwmat/movement
    - pwmlff/npy
    - extxyz
    compatible_model_ids:
    - OneScience/NEP
reproducibility:
  level: data_integrity
  goal: 完成 MatPL 数据结构和 SHA256 校验。
  command_ref: commands.preflight.validate_dataset
  expected_runtime: 1-2 minutes
  expected_outputs:
  - stdout