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AtomsBase + ACEpotentials tutorial #274

Merged
merged 8 commits into from
Oct 21, 2024
Merged

AtomsBase + ACEpotentials tutorial #274

merged 8 commits into from
Oct 21, 2024

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cortner
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@cortner cortner commented Oct 19, 2024

not yet ready, needs updates registered in other packages too. But looks promising so far.

@cortner cortner changed the title WIP: AtomsBase + ACEpotentials tutorial AtomsBase + ACEpotentials tutorial Oct 19, 2024
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cortner commented Oct 19, 2024

@wcwitt -- this is ready for a first look.

To try out the workflow for the tutorial on Monday, this should be really straightforward I hope.

  1. create a new folder
  2. Start julia, in that folder julia --project=.
  3. install ACEpotentials, then copy the tutorials
using Pkg 
Pkg.Registry.add(RegistrySpec(url="https://github.com/ACEsuit/ACEregistry"))
Pkg.add("ACEpotentials")
using ACEpotentials 
ACEpotentials.copy_tutorial()
  1. Start jupyter in the local folder either from shell, or
using IJulia
IJulia.notebook(; dir = pwd())
  1. Open one of the tutorials and go.

@cortner cortner merged commit ad02d83 into main Oct 21, 2024
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@cortner cortner deleted the tutorial_08 branch October 21, 2024 13:37
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2 participants