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Build an iterative phonon flow#306

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JaGeo merged 113 commits intomainautoatml/autoplex:mainfrom iterative_phonon_flow.pyautoatml/autoplex:iterative_phonon_flow.pyCopy head branch name to clipboardJan 9, 2025

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Commits on Dec 21, 2024

• add some drafts

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Commits on Dec 22, 2024

• bring the workflow more in shape

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• hard code displacement to 0.01 in benchmark, fix other more issues in workflow

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• fix a bunch of tests in auto phonons after the new changes

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• fix pre database position for all workflows

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• add more documentaion and fix number of jobs, addition of get_output

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Commits on Dec 23, 2024

• add to data

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Commits on Dec 24, 2024

• add autoplex preprint to readme (#309)

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• Update README.md (#310)

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• Update README.md (#311)

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• fix ranom seed for structures that are too similar

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• default random seed

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• default random seed

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Commits on Dec 25, 2024

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• add hint on the default displacement

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Commits on Dec 28, 2024

• fix phonon data generation

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Commits on Dec 29, 2024

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Commits on Dec 30, 2024

• add test for stratisfied split

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• Merge branch 'iterative_phonon_flow.py' of github.com:autoatml/autoplex into iterative_phonon_flow.py

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• Merge branch 'iterative_phonon_flow.py' of github.com:autoatml/autoplex into iterative_phonon_flow.py

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Commits on Jan 2, 2025

• extend test to more generations and fix dft reference passing

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• Merge branch 'iterative_phonon_flow.py' of github.com:autoatml/autoplex into iterative_phonon_flow.py

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• Merge branch 'iterative_phonon_flow.py' of github.com:autoatml/autoplex into iterative_phonon_flow.py

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• Merge branch 'iterative_phonon_flow.py' of github.com:autoatml/autoplex into iterative_phonon_flow.py

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Commits on Jan 6, 2025

• test iterative_phonon_flow.py

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• Merge branch 'iterative_phonon_flow.py' of https://github.com/autoatml/autoplex into iterative_phonon_flow.py

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