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v1.1.1#47

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kevinwenminion merged 18 commits intodeepmodeling:devel-1.0deepmodeling/APEX:devel-1.0from ZLI-afk:v1.0ZLI-afk/APEX:v1.0Copy head branch name to clipboardNov 6, 2023

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Commits on Oct 16, 2023

• Merge pull request deepmodeling#46 from deepmodeling/devel-1.0

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Commits on Oct 23, 2023

• feat(unfinished): add Phonon.py

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• feat(unfinished): add Phonon.py

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Commits on Oct 25, 2023

• feat: pass phonon workflow with lammps

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Commits on Oct 26, 2023

• feat: finished Phonon.py

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Commits on Oct 27, 2023

• feat: finished Phonon.py, test pass lammps and vasp case

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• fix: bug fix of relaxation keyerror

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• chore: revise phonon vasp default cal_setting

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Commits on Oct 28, 2023

• fix: fix bugs of missing orbital file in STRU after relaxation for Phonon.py

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Commits on Oct 29, 2023

• chore: refine LAMMPS interaction type

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• Merge branch 'deepmodeling:main' into v1.0

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• chore: update examples

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• feat: support structure specific phonon parameters indication

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• chore: update README.md and examples on phonon calculation

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• fix: fix wrong band input key in test_phonon.py

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Commits on Oct 30, 2023

• chore: update apex_demo.png in README.md

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Commits on Oct 31, 2023

• chore: change to LAMMPS_TYPES

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Commits on Nov 6, 2023

• fix(IMPORTANT): fix unsorted task_list induced bug using fpop for VASP and ABACUS calculation

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