Pull requests

• Combine step exporters with storage interface

  #1182·dwhswenson opened May 26, 2026Member·

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  16

• [WIP] Checkpointing, part 1

  #1167·dwhswenson opened Nov 17, 2024Member·1 of 4 tasks·

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• [WIP] engine_masses feature; use in Gromacs engine

  #1119·dwhswenson opened Aug 9, 2022Member·

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  4

• [WIP] Fail fast if prepare fails in external engines

  #1118·dwhswenson opened Aug 8, 2022Member·

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  1

• Update standard filename setter for external engines in OPS 2.0

  #1103·sroet opened Jan 27, 2022Member·

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  2

• [WIP] New "snapshot features" implementation

  #1059·dwhswenson opened Aug 27, 2021Member·

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  6

• New iter_generate for OPS 2.0

  #1042·dwhswenson opened Aug 2, 2021Member·5 of 7 tasks·

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  3

• [WIP] OpenMMToolsMCEngine

  #1041·dwhswenson opened Jul 28, 2021Member·6 of 7 tasks·

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  2

• [WIP] Analysis Filters

  #1026·dwhswenson opened May 15, 2021Member·

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  · 1.6
  13

• [WIP] Functions to convert netcdfplus CVs to SimStore CVs

  #1005·dwhswenson opened Apr 8, 2021Member·

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  2

• [WIP] Parallel committor with Dask

  #1001·dwhswenson opened Apr 6, 2021Member·

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  · 1.x

• Updated notebooks/experimental storage

  #984·oliverdutton opened Feb 25, 2021Contributor·

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  4

• [WIP] Gromacs apply_restraints (+ basic mdp parsing)

  #971·hejung opened Feb 1, 2021Contributor·2 of 5 tasks·

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  1

• [WIP] Adaptive multilevel splitting

  #806·dwhswenson opened Nov 10, 2018Member·5 of 10 tasks·

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• [WIP] Unproxy objects using .unproxy()

  #786·jhprinz opened Jun 21, 2018Contributor·

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• [WIP] Lammps py3

  #697·jhprinz opened Aug 15, 2017Contributor·

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  9

• Transition State Ensemble

  #680·sroet opened Apr 4, 2017Member·

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  2

• Shifting Move

  #679·SarahMcCartan opened Apr 4, 2017·

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  11

• CV File external engine

  #626·dwhswenson opened Nov 6, 2016Member·

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  · 1.x
  2

• [WIP] A simple MSM engine

  #518·jhprinz opened Jul 11, 2016Contributor·

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  · 1.x
  3

• [WIP] Lammps support

  #319·jhprinz opened Oct 5, 2015Contributor·

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  · 1.x
  12