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Bug fixes in band, DOS and wrapper function - #51

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pxlxingliang merged 6 commits into
deepmodeling:developfrom
ahxbcn:develop
Sep 23, 2025
Merged

Bug fixes in band, DOS and wrapper function#51
pxlxingliang merged 6 commits into
deepmodeling:developfrom
ahxbcn:develop

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@ahxbcn

@ahxbcn ahxbcn commented Sep 23, 2025

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  • Add a parameter 'dft_functional' in wrapper tool function `run_abacus_calculation'
  • Orbitals with higher angular momentum in plotted PDOS are not plotted now.
  • Force to do a SCF calculation if structure to plot band is not primitive cell.
  • Tempelate agent.py generated by abacusagent --create were updated, the Chinese instructions were removed.

@pxlxingliang
pxlxingliang merged commit 1ed09b1 into deepmodeling:develop Sep 23, 2025
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