Code

LAMMPS-driven active learning#400

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Merged

anjohan merged 16 commits intomastermir-group/flare:masterfrom lmpotfmir-group/flare:lmpotfCopy head branch name to clipboardJun 11, 2024

+342-52

Commits

Commits on Sep 7, 2022

• backup lmpotf, not updated

  anjohan

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  05a9f29

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• simplify pybind cmake, correctly detect anaconda python libs etc.

  anjohan

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  7aea4ea

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Commits on Sep 22, 2022

• update LMPOTF imports

  anjohan

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  2080402

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• lmpotf doc render

  anjohan

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  7dbb6df

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Commits on Oct 25, 2022

• add profiling and logrelferror to lmpotf

  anjohan

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  ddf1d74

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• Merge branch 'lmpotf' of github.com:mir-group/flare into lmpotf

  anjohan

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  54cc118

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Commits on Nov 2, 2022

• fix hybrid/overlay by setting the rest of setflag

  anjohan

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  d17bcb9

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Commits on Nov 10, 2022

• change fname arguments of lmpotf

  anjohan

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  ecba13b

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Commits on Apr 4, 2023

• fix variance sorting, add lammps timing

  anjohan

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  d622895

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Commits on Mar 21, 2024

• add tutorial to readme, remove dead links

  anjohan

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  3457c30

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Commits on Jun 7, 2024

• merge master into lmpotf

  anjohan

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  d4281e7

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Commits on Jun 10, 2024

• tell pybind11 to find python itself, required for cmake~>=3.27 due to policy change

  anjohan

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  a279d61

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• freeze ase version

  anjohan

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  c1e7ca3

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• attempt fix lammps test by removing seemingly unnecessary computes

  anjohan

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  219c596

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• bump version

  anjohan

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  090bdec

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• attempt fix docs

  anjohan

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