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can datasetbuilder help to add hydrogen atoms to molecules and guess spins of fragments? #197

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notbws opened this issue Feb 28, 2024 · 1 comment
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enhancement New feature or request

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@notbws
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notbws commented Feb 28, 2024

As the title says, i notice that in fp setting of dpgen run param.json file, we can set to add hydrogen atoms and guess spins. I guess it is accomplished by datasetbuilder but how?

@njzjz
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njzjz commented May 25, 2024

It's done directly by dpgen, not mddatasetbuilder.

@njzjz njzjz added the enhancement New feature or request label May 25, 2024
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