environment.yml

name: wf-seminar
channels:
  - conda-forge
  - defaults

dependencies:
  # Python version (Perlmutter 2026 standard)
  - python=3.10

  # Core workflow tools
  - signac=2.3.0

  # Common scientific libraries
  - numpy>=1.21.0
  - pyyaml>=5.4
  - click>=8.0

  # Development and testing utilities
  - pip
  - git
  - setuptools<82  # pkg_resources removed in setuptools 82; merlin requires it

  # Redis server binary (Merlin broker for tutorial examples)
  # Note: redis is from defaults channel; conda-forge provides "redis-server" instead
  - redis
  - graphviz  # Binary suite required by verdi node graph generate (dot executable)

  # Install remaining packages via pip (not available in conda-forge)
  - pip:
      # Maestro
      - maestrowf==1.1.11
      # Merlin and dependencies
      - merlin==1.13.0
      - redis>=6.0,<7.0
      - celery>=5.0,<6.0
      # AiiDA
      - aiida-core==2.8.0
      - aiida-workgraph==0.5.0
      - aiida-pythonjob==0.1.8  # Pinned: 0.2.0+ imports get_stack_size removed in aiida-core 2.8.0
      - node-graph==0.1.27  # Pinned: must match aiida-workgraph==0.5.0 requirement
      # signac-flow (complements conda signac package)
      - signac-flow==0.28.0
      # PostgreSQL adapter (AiiDA production mode only)
      - psycopg2-binary>=2.8.6

# Notes:
# 1. This environment assumes Python module is loaded on Perlmutter: module load python
# 2. redis is included for Merlin tutorial examples (local broker on login node).
#    For production Redis, RabbitMQ, or PostgreSQL services, deploy separately
#    (NERSC SPIN recommended). See resources/installation-guides/merlin-redis-setup.md
# 3. Some packages are installed via pip because they're not available in conda-forge
#    or conda-forge versions lag behind PyPI