Example espei input file

espei-example.yaml

Header area.
Include any metadata above the `---`.
---
# core run settings
run_type: full # choose full | dft | mcmc
phase_models: input.json
datasets: input-datasets # path to datasets. Defaults to current directory.
scheduler: dask # can be dask | MPIPool

# control output
verbosity: 0 # integer verbosity level 0 | 1 | 2, where 2 is most verbose.
output_tdb: out.tdb
tracefile: chain.npy # name of the file containing the mcmc chain array
probfile: lnprob.npy # name of the file containing the mcmc ln probability array

# the following only take effect for full or mcmc runs
mcmc:
  mcmc_steps: 2000
  mcmc_save_interval: 100

  # the following take effect for only mcmc runs
  input_tdb: null # TDB file used to start the mcmc run
  restart_chain: null # restart the mcmc fitting from a previous calculation

Feedback from @richardotis:

1. Should input Json go away and be merged into this
2. What if the datasets entry accepted full URIs including git URIs
3. I think all the mcmc specific entries should be grouped into a mcmc block

Responses:

1. Different input.json files might be used to fit different models with the same fit settings otherwise. I think it should stay.
2. Agreed
3. updated in rev 2