🐕 Batch: Define Model Installs through a YAML file instead of a Dockerfile about ersilia HOT 3 OPEN

python: 3.x.x # Numeric input separated by dot
dependencies:
    - conda: # list
        - conda -c channel dep1=x.x.x  # Version 1
        - ["rdkit", "conda-forge"] # Version 2
        - ["git-lfs", "0.1.1", "default"] # Version 3
    - pip
        - dep1=x.x.x # pip expects == however
        - dep2='^x.x.x'
        - dep3='~x.x.x'
        - dep4='<=x.x.x' # same for >=
        - ["dep", "x.x.x"]
    # We will have to urge the users to keep an order? Not sure
    # Also it'll be work to understand if there are any conda reqs in this list
    - conda install dep -c channel 
    - pip install dep==1.1.1 
# This is a combination of system-commands and dependencies
# We will know there is conda if there's a list with 4 elements
# Forces users to write version, and channel in the case of conda
commands:
    - any:
        - ["pip", "rdkit", "2023.09"]
        - ["pip", "openai", "x.x.x"]
        - ["conda", "git-lfs", "x.x.x", "conda-forge"]
        - "sudo apt-get ..."
        - ["pip", "pyairtable", "x.x.x"]
    - osx:
        - "...."
    - linux:
        - "..."
 commands:
  - osx-cpu:
      - ["pip", "pytorch", "1.1", "https://....-cpu..."]
  - osx-gpu:
      - ["pip", "pytorch", "1.1", "https://...-gpu..."]
platform: ['osx', 'linux'] # list with only these acceptable values - This needs to be more comprehensive, since we want to specify which linux - debian/suse whatever, and osx-intel or osx with m chips 
runtime/hardware/compute: ['cpu', 'gpu'] # This would lead to a matrix of depedencies for cpu and gpu

# We're better off calling this system commands or something that reflects that bec these are not 'extra'
# Type 1 is preferable to type 3
extra_requires_type1:
    - any:
        - ....
        - ....
    - osx:
        - cmd1
        - cmd2
    - linux:
        - cmd1 opt1 opt2
        - cmd2

extra_requires_type3:
    - osx: 
        - ["cmd1", "op1", "op2"]
        - ["cmd1", "op1", "op2"]
    - linux: 
        - ["cmd1", "op1", "op2"]
        - ["cmd1", "op1", "op2"]

python: 3.x.x
commands:
        - ["pip", "rdkit", "2023.09"]
        - ["pip", "openai", "x.x.x"]
        - ["conda", "git-lfs", "x.x.x", "conda-forge"]
        - "sudo apt-get ..."
        - ["pip", "pyairtable", "x.x.x"]
    - osx:
        - "...."
    - linux:
        - "..."