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[docs] + [cli] openfe atommapping #796

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IAlibay opened this issue Apr 3, 2024 · 3 comments
Open

[docs] + [cli] openfe atommapping #796

IAlibay opened this issue Apr 3, 2024 · 3 comments

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@IAlibay
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IAlibay commented Apr 3, 2024

The CLI has an atommapping option which seems to no longer be advertised in when calling openfe --help.

However it is present in the docs: https://docs.openfree.energy/en/latest/guide/cli/cli_basics.html

  1. Should atommaping be including in the help message? (I haven't seen a commit that specifically seemed to try to remove it)
  2. If yes - let's add it back
  3. If no - let's update the docs accordingly
@IAlibay
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IAlibay commented Apr 3, 2024

This issue blocks OpenFreeEnergy/ExampleNotebooks#117

@richardjgowers
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it was made hidden in this PR: #414

I think it's probably something we should remove entirely, it was a fun idea that doesn't scale well

@IAlibay
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IAlibay commented Apr 21, 2024

Re-opening: whilst the docs were dealt with, the atommapping CLI entry point still exists - if we don't want it then we should remove it.

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