diff --git a/README.md b/README.md index 0e0e921..01a69d3 100644 --- a/README.md +++ b/README.md @@ -121,7 +121,7 @@ results = await find_adsorbate_binding_sites( ### Skip relaxation approval prompts -Calls to `find_adsorbate_binding_sites()` will, by default, show the user all pending relaxations and ask for approval before they are submitted. In order to run the relaxations automatically without manual approval, `adslab_filter` can be set to a function that automatically approves any or all adslabs. +Calls to `find_adsorbate_binding_sites()` will, by default, show the user all pending relaxations and ask for approval before they are submitted. In order to run the relaxations automatically without manual approval, `adslab_filter` can be set to a function that automatically approves any or all adsorbate/slab (adslab) configurations. Run relaxations for all slabs that are generated: ```python diff --git a/ocpapi/workflows/adsorbates.py b/ocpapi/workflows/adsorbates.py index edbf785..d53d4fd 100644 --- a/ocpapi/workflows/adsorbates.py +++ b/ocpapi/workflows/adsorbates.py @@ -805,7 +805,8 @@ async def find_adsorbate_binding_sites( 2. Enumerate unique surfaces from the bulk material. 3. Enumerate likely binding sites for the input adsorbate on each of the generated surfaces. - 4. Filter the list of generated adslabs using the input adslab_filter. + 4. Filter the list of generated adsorbate/slab (adslab) configurations + using the input adslab_filter. 5. Relax each generated surface+adsorbate structure by refining atomic positions to minimize forces generated by the input model. @@ -815,9 +816,9 @@ async def find_adsorbate_binding_sites( on which the adsorbate will be placed. model: The type of the model to use when calculating forces during relaxations. - adslab_filter: A function that modifies the set of adslabs that will - be relaxed. This can be used to subselect slabs and/or adsorbate - configurations. + adslab_filter: A function that modifies the set of adsorbate/slab + configurations that will be relaxed. This can be used to subselect + slabs and/or adsorbate configurations. client: The OCP API client to use. lifetime: Whether relaxations should be saved on the server, be marked as ephemeral (allowing them to deleted in the future), or deleted