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Bugs caused by unsupported atom types for the DP model #2769

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YuLiu98 opened this issue Jul 29, 2023 · 0 comments · Fixed by #2770
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Bugs caused by unsupported atom types for the DP model #2769

YuLiu98 opened this issue Jul 29, 2023 · 0 comments · Fixed by #2770
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Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT

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YuLiu98 commented Jul 29, 2023

Describe the bug

If the DP model does not support the atom types specified in STRU, abacus will crash.

Expected behavior

Detect the consistency between STRU and the DP model.
Exit with a warning Unsupported atom types for the DP model if inconsistent.

To Reproduce

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Environment

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Additional Context

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@YuLiu98 YuLiu98 added the Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT label Jul 29, 2023
@YuLiu98 YuLiu98 self-assigned this Jul 29, 2023
@YuLiu98 YuLiu98 mentioned this issue Jul 29, 2023
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Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT
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Fix: check atom types consistency between STRU and DP model YuLiu98/abacus-develop
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