deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
GNU Lesser General Public License v3.0
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Weekly example test is failed at 20241113 #5472

Closed pxlxingliang closed 1 week ago

pxlxingliang commented 1 week ago

Describe the Testing Issue

The example test at 20241113 is failed for case bsse, which is because the INPUT of modified but the reference "result.ref" is not updated at the same time.

The results should be:

-13.31798074886613
E_H2O: -466.1225988772539
E_O: -427.6271689733456
E_H1: -12.58872469293105
E_H2: -12.58872446211112

https://app.bohrium.dp.tech/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fsched-abacustest-exampletest-c146af

Additional Context

No response

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