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Published 20 hours ago • verified publisher icon deepmodeling

Optimizing eigenvalue parsing in ABACUS calculation

Open floatingCatty opened this issue 2 months ago • 0 comments

Background

Should support both scf and nscf output. Currently, it only reads the running_scf.log file. It needs to be fixed.

Describe the solution you'd like

Support parsing the nscf output also.

Additional Context

No response

floatingCatty avatar Apr 28 '24 15:04 floatingCatty