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Optimize memory management and add transmission-only mode - #44

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AsymmetryChou merged 5 commits into
deepmodeling:mainfrom
AsymmetryChou:oom
Oct 1, 2026
Merged

AsymmetryChou merged 5 commits into
deepmodeling:mainfrom
AsymmetryChou:oom

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Enhance memory management during Hamiltonian initialization and release Green's functions after processing each energy chunk. Introduce a new transmission-only mode for Green's function calculations, along with corresponding unit tests to ensure functionality. Refactor the profiler update process using a context manager.

@AsymmetryChou
AsymmetryChou merged commit 4d07e23 into deepmodeling:main Oct 1, 2026
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