Code

Multi step MD flow#489

Code

Merged

utf merged 13 commits intomaterialsproject:mainmaterialsproject/atomate2:mainfrom gpetretto:mdflowgpetretto/atomate2:mdflowCopy head branch name to clipboardJan 8, 2024

+620-117

Commits

Commits on Aug 25, 2023

• initial implementation of a multi step MD flow

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  9a3dc7d

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Commits on Sep 14, 2023

• Merge remote-tracking branch 'upstream/main' into mdflow

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  5a44863

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Commits on Sep 15, 2023

• update md output document

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Commits on Oct 28, 2023

• Merge remote-tracking branch 'upstream/main' into mdflow

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Commits on Oct 31, 2023

• Merge remote-tracking branch 'upstream/main' into mdflow

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  e4d5a34

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• handle lattice velocities

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Commits on Nov 17, 2023

• Merge remote-tracking branch 'upstream/main' into mdflow

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Commits on Nov 22, 2023

• Updates to MultiMDMaker and tests

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  c4fe745

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• Merge remote-tracking branch 'upstream/main' into mdflow

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  eea84df

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• fix typing

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Commits on Nov 29, 2023

• Merge remote-tracking branch 'upstream/main' into mdflow

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  1d706be

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Commits on Dec 5, 2023

• move MD flow to separate module

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  e2ce587

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Commits on Dec 19, 2023

• fix md flows and tests

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  ff8d58d

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