Feature : deepks_out_labels = 2 for label preperation in deepks training#6104

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mohanchen merged 24 commits intodeepmodeling:developfrom

xuan112358:out_labels

Apr 6, 2025

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Feature : deepks_out_labels = 2 for label preperation in deepks training#6104

Feature : deepks_out_labels = 2 for label preperation in deepks training#6104
mohanchen merged 24 commits intodeepmodeling:developfrom
xuan112358:out_labels

Commits on Mar 31, 2025

modify unit of output deepks *.npy from Ry to Hartree, which is consistent with default of deepks-kit

Merge branch 'develop' into out_labels

change ref in test because of unit change of deepks *.npy files

Commits on Apr 1, 2025

change deepks_out_labels from bool to int, which enables deepks_out_labels set as 2

support output of atom.npy and box.npy

Commits on Apr 2, 2025

change the file names of deepks_*.npy and delete no-use files when deepks_out_labels=2

change the units of npy by adding parameter unit_scale

fix : overlap martrix should not be scaled by 0.5

fix : don't need jle.orb when deepks_out_labels=2

add integrate test for deepks_out_labels = 2

Commits on Apr 3, 2025

Merge branch 'develop' into out_labels

add doc for deepks_out_labels=2

Merge branch 'develop' into out_labels

clang-format

Merge branch 'develop' into out_labels

Commits on Apr 4, 2025

seperate catch_deepks_properties.sh from catch_properties.sh

fix a bug of catch_deepks_properties.sh

Revert "change ref in test because of unit change of deepks *.npy files"

fix the bug of no has_force and has_stress in catch_deepks_properties.sh

change ref in test because of unit change of deepks *.npy files, just change the related part in result.ref

Merge branch 'develop' into out_labels

Merge branch 'out_labels' of https://github.com/xuan112358/abacus-develop into out_labels

Commits on Apr 5, 2025

Merge branch 'develop' into out_labels

Commits on Apr 6, 2025

Merge branch 'develop' into out_labels

Feature : deepks_out_labels = 2 for label preperation in deepks training#6104mohanchen merged 24 commits intodeepmodeling:developdeepmodeling/abacus-develop:developfrom xuan112358:out_labelsxuan112358/abacus-develop:out_labelsCopy head branch name to clipboard

Commits

Commits on Mar 31, 2025

Commits on Apr 1, 2025

Commits on Apr 2, 2025

Commits on Apr 3, 2025

Commits on Apr 4, 2025

Commits on Apr 5, 2025

Commits on Apr 6, 2025

Feature : deepks_out_labels = 2 for label preperation in deepks training#6104
mohanchen merged 24 commits intodeepmodeling:developfrom
xuan112358:out_labels