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MolSSI / QCFractal

A distributed compute and database platform for quantum chemistry.
https://molssi.github.io/QCFractal/
BSD 3-Clause "New" or "Revised" License
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[next branch] what is the difference between `qcfractal-manager` and `qcfractal-compute-manager` #724

Closed hadim closed 1 year ago

hadim commented 1 year ago

Looking at the code they both seem to start a ComputeManager() object but with different types of configurations.

My question is whether one is the legacy or whether both are legit and simply cover different use cases?

ping @bennybp

bennybp commented 1 year ago

The one that is started with qcfractal-manager (in qcfractal_manager_cli.py) is legacy. This one tried to support different backends, but ended up somewhat complex. It is being left in (and function) for a little while.

The newer version qcfractal-compute-manager (slightly better name I hope, although confusing at the moment) supports only Parsl, but that will allow for some more interesting features in the future.

The new qcfractal-compute-manager also supports handling the QM packages being in different conda envs and apptainer/singularity containers (experimentally). I hope to write some docs soon...

hadim commented 1 year ago

Thanks for the heads-up, I will try moving to qcfractal-compute-manager then.