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Interfacing with Abacus: assert "atom" in f.readline() #72

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Ed4everU opened this issue May 12, 2024 · 0 comments
Open

Interfacing with Abacus: assert "atom" in f.readline() #72

Ed4everU opened this issue May 12, 2024 · 0 comments

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@Ed4everU
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Dear Developers,

We ran into the problem that the DeepH needs the atomic coordinate information in running_scf.log but the version we use doesn't have this information. Would you mind having a look at this?

Best,
Ed4everU
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@Ed4everU