Should data_id have a default value

[PythonFZ]

IPSuite/ipsuite/base/base.py

Line 92 in 9dca605

data_id: typing.Optional[int] = zntrack.zn.params(0)

data_id typically is either first or last configuration. The current way of having a default for the first configuration it is rather easy to make a mistake (certainly hasn't happend to me)

geopt = ips.calculators.ASEGeoOpt(
      model=cp2k,
      data=packmol.atoms,
      optimizer="BFGS",
      run_kwargs={"fmax": 0.5},
  )

  aimd = ips.calculators.CP2KYaml(
      data=geopt.atoms,
      cp2k_bin=None,
      cp2k_params="cp2k_md.yaml"
  )

This will simply ignore the GeoOpt. Should we remove the default value?

[PythonFZ]

set to -1