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Defining codes/executables for ShellTask #60

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GeigerJ2 opened this issue Dec 4, 2024 · 0 comments
Open

Defining codes/executables for ShellTask #60

GeigerJ2 opened this issue Dec 4, 2024 · 0 comments
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enhancement New feature or request
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@GeigerJ2
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GeigerJ2 commented Dec 4, 2024

For future reference:

src: ./statistics_foo
command: "./statistics.py"

with shebang, or, without:

src: ./statistics_foo
command: "python3 ./statistics.py"

with correct Python in the $PATH in the uenv.

  • Also being able to provide the labels of already registered AiiDA Code instances?
  • Possibly copy over directory ourselves before, rather than creating a PortableCode (@agoscinski).
  • Make sure we don't create too many Code instances (e.g., automatically with aiida-shell), neither that we accidentally use the same Code for multiple tasks, where it shouldn't be used (e.g., because an instance is loaded from the DB)
@leclairm leclairm added the enhancement New feature or request label Dec 5, 2024
@leclairm leclairm added this to the Early users milestone Dec 5, 2024
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