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Update docs about "adslab"
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kjmichel committed Oct 12, 2023
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -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
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9 changes: 5 additions & 4 deletions ocpapi/workflows/adsorbates.py
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Expand Up @@ -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.
Expand All @@ -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
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