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Commits on Jan 16, 2025

• added CG minimizer

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• use miniforce

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• update CI

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• rename branch

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• fix for wrapping systems with non-grouped atoms (i.e. ions)

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Commits on Oct 10, 2024

• Merge pull request #71 from maabuu/main

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Commits on Sep 30, 2024

• Allow skipping forces

  maabuu

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Commits on Sep 27, 2024

• Uncomment

  maabuu

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• Add test for vmap

  maabuu

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• Support vmap

  maabuu

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Commits on Sep 25, 2024

• Fix typo

  maabuu

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• Use out-of-place scatter_add

  maabuu

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Commits on Feb 22, 2024

• Merge branch 'master' into version12

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Commits on Feb 19, 2024

• update actions

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Commits on Feb 6, 2024

• Merge pull request #59 from AntonioMirarchi/use_cuda_graph

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• Merge branch 'torchmd:master' into use_cuda_graph

  AntonioMirarchi

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Commits on Jan 29, 2024

• Merge pull request #64 from SauravMaheshkar/drop-manifest

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Commits on Jan 20, 2024

• chore(build): drop MANIFEST

  SauravMaheshkar

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Commits on Jan 16, 2024

• deduplicate 1-4 parameters. fix parmed conversion

  stefdoerr

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Commits on Jan 11, 2024

• corrected get_parameters

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Commits on Jan 10, 2024

• allow some more flexibility in LJ tests since they are now calculated in pytorch instead of numpy

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• calculating LJ A B tables on the fly from the real parameters. Still missing 1-4 AB optimization

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Commits on Jan 8, 2024

• fix parmed conversion

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  5bbbe79

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• more refactoring

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• heavy refactoring

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  dc1fcf6

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• fix testing

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Commits on Jan 5, 2024

• updated installation instructions

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Commits on Oct 25, 2023

• move to Acellera pypi

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Commits on Oct 20, 2023

• Merge pull request #61 from AntonioMirarchi/make_masses_from_elements

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• update runtime error message

  AntonioMirarchi

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Commits on Oct 19, 2023

• update error message

  AntonioMirarchi

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• if on forcefield file

  AntonioMirarchi

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• import xyz_writer from torchmd.utils

  AntonioMirarchi

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• remove unnecessary library

  AntonioMirarchi

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• add if and runtimerror

  AntonioMirarchi

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