Pull requests: openpathsampling/openpathsampling

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Pull requests list

Update for SPEC0 as of Dec 2024 ci misc PR

#1169 openedDec 23, 2024 bydwhswensonLoading…

9

[WIP] Checkpointing, part 1

#1167 openedNov 17, 2024 bydwhswenson • Draft

1 of 4 tasks

[WIP] engine_masses feature; use in Gromacs engine

#1119 openedAug 9, 2022 bydwhswensonLoading…

4

[WIP] Fail fast ifprepare fails in external engines

#1118 openedAug 8, 2022 bydwhswensonLoading…

1

Update standard filename setter for external engines in OPS 2.0 2.0issues and PRs for the 2.0 release

#1103 openedJan 27, 2022 bysroetLoading…

2

[WIP] New "snapshot features" implementation 2.0issues and PRs for the 2.0 release

#1059 openedAug 27, 2021 bydwhswenson • Draft

6

Newiter_generate for OPS 2.0 2.0issues and PRs for the 2.0 release API Break

#1042 openedAug 2, 2021 bydwhswensonLoading…

5 of 7 tasks

3

[WIP] OpenMMToolsMCEngine feature

#1041 openedJul 28, 2021 bydwhswenson • Draft

6 of 7 tasks

2

[WIP] Analysis Filters feature

#1026 openedMay 15, 2021 bydwhswenson • Draft 1.6

13

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

#1005 openedApr 8, 2021 bydwhswensonLoading…

2

[WIP] Parallel committor with Dask experimental feature

#1001 openedApr 6, 2021 bydwhswensonLoading… 1.x

Updated notebooks/experimental storage

#984 openedFeb 25, 2021 byoliverduttonLoading…

4

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

#971 openedFeb 1, 2021 byhejungLoading…

2 of 5 tasks

1

[WIP] Adaptive multilevel splitting feature

#806 openedNov 10, 2018 bydwhswensonLoading…

5 of 10 tasks

[WIP] Unproxy objects using.unproxy()

#786 openedJun 21, 2018 byjhprinzLoading…

[WIP] Lammps py3

#697 openedAug 15, 2017 byjhprinzLoading…

9

Transition State Ensemble

#680 openedApr 4, 2017 bysroetLoading…

2

Shifting Move onhold

#679 openedApr 4, 2017 bySarahMcCartanLoading…

11

CV File external engine onhold

#626 openedNov 6, 2016 bydwhswensonLoading… 1.x

2

[WIP] A simple MSM engine onhold

#518 openedJul 11, 2016 byjhprinzLoading… 1.x

3

[WIP] Lammps support onhold

#319 openedOct 5, 2015 byjhprinzLoading… 1.x

12