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Feature: enable uspp in upf100 format #4151

Merged
merged 6 commits into from
May 12, 2024
Merged

Feature: enable uspp in upf100 format #4151

merged 6 commits into from
May 12, 2024

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YuLiu98
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@YuLiu98 YuLiu98 commented May 11, 2024

Linked Issue

Fix #4113

Unit Tests and/or Case Tests for my changes

  • A unit test is added for reading upf100 uspp files.

@YuLiu98 YuLiu98 requested a review from Qianruipku May 11, 2024 00:07
@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label May 11, 2024
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mohanchen reviewed May 11, 2024
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Great job, only a small comment.

source/module_cell/read_pp_upf100.cpp Outdated Show resolved Hide resolved
@mohanchen mohanchen merged commit b7e91aa into deepmodeling:develop May 12, 2024
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@mohanchen mohanchen mohanchen approved these changes

@Qianruipku Qianruipku Qianruipku approved these changes

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