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Commits on Mar 31, 2025

• Fix CI

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• override ambertools version

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• minor imporvement in Sim class

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Commits on Feb 25, 2025

• typo

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Commits on Jan 3, 2025

• modernizing and improving simlist

  stefdoerr

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  0401eef

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Commits on Dec 16, 2024

• encoding for charmm files

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Commits on Dec 12, 2024

• don't error out on machines without internet

  stefdoerr

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  155e4d4

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Commits on Dec 11, 2024

• fix reported issue with cktest

  stefdoerr

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  14c8673

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Commits on Dec 6, 2024

• fix path

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Commits on Dec 5, 2024

• fixed CI

  stefdoerr

  committed
  45e752e

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• missing pyyaml

  stefdoerr

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  c67e26d

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• conda instead of mamba

  stefdoerr

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  5f50418

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• fix docs workflowg

  stefdoerr

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  7bc95f5

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• build variants

  stefdoerr

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  86d7d03

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• fixed final references to ACEMD 3 protocols and updated docking tutorial

  stefdoerr

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  2682c2d

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• Updated docking sims tutorial

  stefdoerr

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  c5ff1dd

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• fix resname of ligands after docking

  stefdoerr

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  1c628d6

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• cleanup old stuff

  stefdoerr

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  4c98f41

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• deprecation warnings for all old protocols and mdengine

  stefdoerr

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  29f5d90

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• updating tutorials to use ACEMD protocols

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Commits on Dec 4, 2024

• switch back to acemd-base until pytorch creates its own conda-forge releases for OSX and Windows

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Commits on Dec 3, 2024

• try Linux OSX with full ACEMD package

  stefdoerr

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• correct documentation of cktest

  stefdoerr

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Commits on Dec 2, 2024

• disable membranebuilder tests on windows which need ambertools

  stefdoerr

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  c824fed

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• more variants

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  6631bdb

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• need archs due to deps

  stefdoerr

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  e53f968

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• updated the test files

  stefdoerr

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  e3c9243

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• simplify interface of membrane builder

  stefdoerr

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  b4f615b

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• updated for noarch building

  stefdoerr

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  7e642a1

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• updated for noarch building

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  8d2c4e2

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• renamed license file

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• Merge branch 'master' of github.com:Acellera/htmd

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  b2c1fdf

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• improve tests and minimize options

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  de92a81

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• update membrane builder

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• install acemd 4

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