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Pull requests: openpathsampling/openpathsampling

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Pull requests list

Update for SPEC0 as of Dec 2024 ci misc PR
#1169 opened Dec 23, 2024 by dwhswenson Loading…
9
[WIP] Checkpointing, part 1
#1167 opened Nov 17, 2024 by dwhswenson • Draft
1 of 4 tasks
[WIP] engine_masses feature; use in Gromacs engine
#1119 opened Aug 9, 2022 by dwhswenson Loading…
4
[WIP] Fail fast if prepare fails in external engines
#1118 opened Aug 8, 2022 by dwhswenson Loading…
1
Update standard filename setter for external engines in OPS 2.0 2.0 issues and PRs for the 2.0 release
#1103 opened Jan 27, 2022 by sroet Loading…
2
[WIP] New "snapshot features" implementation 2.0 issues and PRs for the 2.0 release
#1059 opened Aug 27, 2021 by dwhswenson • Draft
6
New iter_generate for OPS 2.0 2.0 issues and PRs for the 2.0 release API Break
#1042 opened Aug 2, 2021 by dwhswenson Loading…
5 of 7 tasks
3
[WIP] OpenMMToolsMCEngine feature
#1041 opened Jul 28, 2021 by dwhswenson • Draft
6 of 7 tasks
2
[WIP] Analysis Filters feature
#1026 opened May 15, 2021 by dwhswenson • Draft 1.6
13
[WIP] Functions to convert netcdfplus CVs to SimStore CVs experimental
#1005 opened Apr 8, 2021 by dwhswenson Loading…
2
[WIP] Parallel committor with Dask experimental feature
#1001 opened Apr 6, 2021 by dwhswenson Loading… 1.x
Updated notebooks/experimental storage
#984 opened Feb 25, 2021 by oliverdutton Loading…
4
[WIP] Gromacs apply_restraints (+ basic mdp parsing) feature
#971 opened Feb 1, 2021 by hejung Loading…
2 of 5 tasks
1
[WIP] Adaptive multilevel splitting feature
#806 opened Nov 10, 2018 by dwhswenson Loading…
5 of 10 tasks
@dwhswenson
[WIP] Unproxy objects using .unproxy()
#786 opened Jun 21, 2018 by jhprinz Loading…
[WIP] Lammps py3
#697 opened Aug 15, 2017 by jhprinz Loading…
9
Transition State Ensemble
#680 opened Apr 4, 2017 by sroet Loading…
2
Shifting Move onhold
#679 opened Apr 4, 2017 by SarahMcCartan Loading…
11
CV File external engine onhold
#626 opened Nov 6, 2016 by dwhswenson Loading… 1.x
2
[WIP] A simple MSM engine onhold
#518 opened Jul 11, 2016 by jhprinz Loading… 1.x
3
[WIP] Lammps support onhold
#319 opened Oct 5, 2015 by jhprinz Loading… 1.x
12
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