AdsorbML: using slab without bulk information?

[goodwilling]

In AdsorbML, a slab has to be initialized with a bulk structure, even if the slab structure if explicitly given. In my understanding, an adsorbate can be put to a slab to generate an adsorption structure even if there is no bulk information. Sometimes we need to use a slab with a modified surface (for example, a single atom in the top layer is substituted by another metal atom). However, this will cause an error due to the different composition in the bulk and slab in the AdsorbML. Thank you very much.

[42n8dzydoo]

This is a very good question as I am facing a similar issue

[mshuaibii]

Great request. I just opened a PR with these changes - #1064. Once this lands you should update your code and be able to use any arbitrary slab object you provide.