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Feature : reading and writing of h(r) and dm(r) in npz format #4066

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merged 4 commits into from
Apr 29, 2024
Merged

Feature : reading and writing of h(r) and dm(r) in npz format #4066

merged 4 commits into from
Apr 29, 2024

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wenfei-li
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@wenfei-li wenfei-li commented Apr 28, 2024 •
edited by WHUweiqingzhou
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Same as #3690
Fix #3671

WHUweiqingzhou
WHUweiqingzhou approved these changes Apr 29, 2024
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LGTM.

@WHUweiqingzhou WHUweiqingzhou merged commit c36e517 into deepmodeling:develop Apr 29, 2024
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@wenfei-li wenfei-li mentioned this pull request Apr 29, 2024
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@wenfei-li wenfei-li deleted the out_npz1 branch April 29, 2024 06:26
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Feature : writes density matrix and hamiltonian for atom pairs
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@wenfei-li @WHUweiqingzhou