search

mphowardlab / relentless

Computational materials design, with less code.
https://relentless.readthedocs.io
BSD 3-Clause "New" or "Revised" License
10 stars 1 forks source link

Refactor `EnsembleAverage` arguments #188

Closed mphoward closed 1 year ago

mphoward commented 1 year ago

We should package related options together like:

EnsembleAverage(
    properties={"every": 1000, "quantities": ("temperature",)},
    rdf={"every": 5000, "spacing": 0.1},
)

rather than

EnsembleAverage(check_thermo_every=1000, check_rdf_every=5000, rdf_dr=0.1)

We can also then optionally do certain actions. Like, if rdf is not specified, this calculation can be skipped.

This should be done in conjunction with #163