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* add autodocs for gathering septop and abfe * update docstrings * add blurb to openfe gather docs * add missing docstrings * add warning * add zstandard to docs mocks * Apply suggestions from code review Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com> * add cinnabar to doc mocks --------- Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
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24 lines
791 B
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.. _cli_gather:
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``gather`` command
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====================
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Currently, ``openfe gather`` is only able to gather results from Relative Binding Free Energy (RBFE) calculations.
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To gather results from ABFE or SepTop protocols, you may use the experimental :ref:`openfe gather-abfe <gather-abfe>` and :ref:`openfe gather-septop <gather-septop>` CLI commands, but please note that these commands are still under development and liable to change in future releases, and meant to be used only for exploratory work.
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.. click:: openfecli.commands.gather:gather
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:prog: openfe gather
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.. _gather-abfe:
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.. click:: openfecli.commands.gather_abfe:gather_abfe
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:prog: openfe gather-abfe
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.. _gather-septop:
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.. click:: openfecli.commands.gather_septop:gather_septop
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:prog: openfe gather-septop
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