deeph-inference --config inference.ini error for ABACUS3.0.0

mzjb / DeepH-pack

Deep neural networks for density functional theory Hamiltonian.

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deeph-inference --config inference.ini error for ABACUS3.0.0 #57

Closed sgyang345 closed 10 months ago

sgyang345 commented 1 year ago

An error occurred when using the deeph-inference function to obtain overlaps.h5 from ABACUS 's get_s calculation. The error message is included in the deeph-inference.log file. In order to save space, I emptied the SR.csr file. get_S_process.zip

mzjb commented 10 months ago

Thank you for your report, this issue has been fixed by PR #58.