Open ashenoy463 opened 4 months ago
Current file format is:
Metadata:
# Global ID for this sim (ideally 1 word)
sim_id: "prelim"
# Readable description
sim_desc: "Preliminary run of 1 nanosecond at 300 K — test bed for refactoring and further processing code"
# Dates yyyymmdd of chunk run start
exec_date: [202401220710,202401241139,202401260443,202401270056]
partition:
# stepsize in real units
step_fs: 0.5
# steps in a chunk
chunk_size: 500000
# number of chunks
n_chunks: 40
box:
# number of atoms
n_atoms: 49026
# real simtime = step_fs*chunk_size*n_chunks
Needs to include:
Nested structure can then be flattened for inclusion in dataset through a form_xarr_attrs()
private function of mdx.io.scribe()
Perhaps experimental metadata and output parameters should be left entirely to the user.. Either way, #14
Reworks needed for xarray: