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OpenFreeEnergy / openfe

The Open Free Energy toolkit
https://docs.openfree.energy
MIT License
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[docs] + [cli] openfe atommapping #796

Open IAlibay opened 6 months ago

IAlibay commented 6 months ago

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 commented 6 months ago

This issue blocks https://github.com/OpenFreeEnergy/ExampleNotebooks/pull/117

richardjgowers commented 6 months ago

it was made hidden in this PR: https://github.com/OpenFreeEnergy/openfe/pull/414

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

IAlibay commented 5 months ago

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.