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Supporting more atomate2 maker and document types #54

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qchempku2017 opened this issue Sep 22, 2023 · 2 comments
Closed

Supporting more atomate2 maker and document types #54

qchempku2017 opened this issue Sep 22, 2023 · 2 comments
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@qchempku2017 @kamronald
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enhancement New feature or request

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@qchempku2017
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Is your feature request related to a problem? Please describe.
The current WFacer can only support VASP documents and makers. After atomate2 0.0.11 update, more makers including CHGNet and Wien2K are added. These new makers and their output documents also require to be supported by WFacer.

Describe the solution you'd like
1, Enable creating generic maker object from maker name.
2, Modify output processing in task_document.py to allow generic output documents, or create a submodule for each different type of maker.
@qchempku2017 qchempku2017 added the enhancement New feature or request label Sep 22, 2023
@qchempku2017
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This is going to be fixed in PR #35

@qchempku2017
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Fixed in PR #35.

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@kamronald kamronald

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