onescience_run_manifest.yaml

onescience_manifest_version: "0.1"
resource_type: dataset
resource:
  id: OneScience/mp20
  name: MP-20
  domain: matchem
  domain_tags:
    - matchem
    - mattergen
    - crystal_generation
  task: mattergen_training_data
  task_tags:
    - raw_csv
    - mattergen_cache
    - crystal_structure
    - material_properties
  modalities:
    - atomistic_structure
  input_formats:
    - csv_cif
    - mattergen_npy_json_cache
  output_formats: []
  summary: MatterGen 训练、验证和属性微调使用的 MP-20 晶体数据集。
platform_resource:
  primary:
    platform: modelscope
    repo_id: OneScience/mp20
    repo_type: dataset
    url: https://modelscope.cn/datasets/OneScience/mp20
    revision: master
    readme_path: README.md
    manifest_path: manifest.yaml
  mirrors: []
  access:
    visibility: public
    license: CC-BY-4.0
website_integration:
  enabled: true
  click_target:
    platform: modelscope
    resource_url: https://modelscope.cn/datasets/OneScience/mp20
  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/mattergen
  compatibility:
    examples_path: examples/matchem/mattergen
    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_mp20.py
    - metadata/schema.yaml
    - metadata/sha256_manifest.txt
    - data/MP20/
  entrypoints:
    preflight: scripts/validate_mp20.py
    inference: null
    train: null
    finetune: null
    evaluate: null
    visualize: null
    deploy: null
files:
  model_files: []
  dataset_files:
    - id: mp20_data
      path: data/MP20/
      role: training_data
      description_zh: MP-20 原始 CSV 和 MatterGen 预处理 cache。
      required: true
      required_for:
        - preflight
        - train
        - finetune
      format: csv_cif_npy_json
      source:
        platform: modelscope
        repo_id: OneScience/mp20
        repo_type: dataset
        path: data/MP20/
        revision: master
        url: null
        download_method: command_ref
        command_ref: commands.download.download_dataset_package
      mirrors: []
      local_path: session_workdir/data/MP20/
      size: 83M
      checksum: metadata/sha256_manifest.txt
      large_file: true
  config_files:
    - id: schema
      path: metadata/schema.yaml
      role: schema
      description_zh: MP-20 数据结构和校验说明。
      required: true
      required_for:
        - preflight
      format: yaml
      source:
        platform: modelscope
        repo_id: OneScience/mp20
        repo_type: dataset
        path: metadata/schema.yaml
        revision: master
        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/mp20
        repo_type: dataset
        path: metadata/sha256_manifest.txt
        revision: master
        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/Mattergen
      role: compatible_model
      required_for:
        - preflight
        - train
        - finetune
      resource_ref:
        platform: modelscope
        repo_id: OneScience/Mattergen
        repo_type: model
        url: https://modelscope.cn/models/OneScience/Mattergen
        revision: master
        readme_path: README.md
        manifest_path: manifest.yaml
      expected_dataset_local_path: data/MP20
run_matrix:
  scenarios:
    - name: minimal_validation
      default: true
      capability: preflight
      required_datasets:
        - id: OneScience/mp20
          role: self_dataset
          local_path: data/MP20
      required_model_files: []
      required_data_files:
        - data/MP20/raw/mp_20/train.csv
        - data/MP20/cache/mp_20/train/atomic_numbers.npy
        - data/MP20/cache/mp_20/train/cell.npy
      preconditions:
        - 数据文件已放在 data/MP20/。
      command_refs:
        - commands.preflight.validate_dataset
      outputs:
        - path: stdout
          description_zh: MP-20 数据结构、划分和 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/mp20
      source: .
      local_path: session_workdir/
      required: true
      required_for:
        - preflight
        - train
        - finetune
      cwd: .
      command: modelscope download --dataset OneScience/mp20 --local_dir session_workdir
      expected_outputs:
        - path: session_workdir/data/MP20/raw/mp_20/train.csv
          type: file
      success_criteria:
        - exit_code == 0
        - output_path_exists
  preflight:
    - name: validate_dataset
      description: 检查 MP-20 CSV、MatterGen cache 和 SHA256。
      cwd: .
      command: python scripts/validate_mp20.py --dataset-root data/MP20 --checksum-manifest metadata/sha256_manifest.txt
      required_files:
        - scripts/validate_mp20.py
        - metadata/sha256_manifest.txt
        - data/MP20/raw/mp_20/train.csv
        - data/MP20/cache/mp_20/train/atomic_numbers.npy
      required_env:
        - python
        - numpy
      expected_outputs:
        - path: stdout
          type: text
      success_criteria:
        - exit_code == 0