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remove versioneer

eruijsenapushed 1 commit to improved_openmm • a4f9362…65021f6 • 
on Feb 18, 2024

remove versioneer

eruijsenapushed 1 commit to main • eecb408…44f73c6 • 
on Feb 18, 2024

try to make tests work by removing plotly from env

eruijsenapushed 1 commit to main • d93e0fd…eecb408 • 
on Oct 12, 2023

slightly better plot formatting

eruijsenapushed 1 commit to main • ee7a380…d93e0fd • 
on Oct 12, 2023

pygromos link

eruijsenapushed 1 commit to main • fe4d589…ee7a380 • 
on Oct 5, 2023

Deleted branch

eruijsenadeleted state_exchange_frequency • 
on Oct 4, 2023

Merge pull request #97 from rinikerlab/state_exchange_frequency

Pull request merge
candidechamppushed 3 commits to main • c401350…fe4d589 • 
on Oct 3, 2023

Merge pull request #96 from eruijsena/state_transitions

Pull request merge
candidechamppushed 9 commits to main • 49a5fed…c401350 • 
on Oct 3, 2023

Merge pull request #95 from rinikerlab/slurm_multi_node

Pull request merge
candidechamppushed 2 commits to main • 5e7d87d…49a5fed • 
on Oct 3, 2023

submodule

eruijsenapushed 1 commit to main • 50e0073…5e7d87d • 
on Oct 3, 2023

naming

eruijsenapushed 1 commit to state_exchange_frequency • b204854…44f334e • 
on Oct 2, 2023

add plots for exchange frequencies per state

eruijsenacreated state_exchange_frequency • b204854 • 
on Oct 2, 2023

pygromos link

eruijsenapushed 1 commit to main • bdcb16a…50e0073 • 
on Oct 2, 2023

Update CI.yaml - remove automatic retesting

RiesBenpushed 1 commit to main • 5e79089…bdcb16a • 
on Oct 2, 2023

Merge branch 'main' of github.com:rinikerlab/reeds into main

candidechamppushed 2 commits to main • 208749a…5e79089 • 
on Sep 4, 2023

Update the submission for multi-node with SLURM

candidechampcreated slurm_multi_node • a4ccb11 • 
on Jul 10, 2023

Merge pull request #94 from chloebazin/chloebazin-patch-2

Pull request merge
candidechamppushed 3 commits to main • 99c5def…208749a • 
on Jul 10, 2023

Fix automatic detection of INEs in hybrid topology maker

candidechamppushed 1 commit to main • 14080ab…99c5def • 
on Jun 21, 2023

add important part of if statement in hybrid topology maker

candidechamppushed 1 commit to main • 7bfe3c2…14080ab • 
on Jun 7, 2023

Merge pull request #93 from rinikerlab/improved_openmm

Pull request merge
candidechamppushed 54 commits to main • 376006c…7bfe3c2 • 
on May 25, 2023

Deleted branch

candidechampdeleted simplify_input_opt • 
on May 22, 2023

Merge pull request #92 from rinikerlab/simplify_input_opt

Pull request merge
candidechamppushed 3 commits to main • 7aa8a02…376006c • 
on May 22, 2023

edit default parameter to be consistent with rest of code

candidechamppushed 1 commit to main • ac886de…7aa8a02 • 
on May 12, 2023

edit template example with new input style

candidechampcreated simplify_input_opt • 3576105 • 
on May 5, 2023

avoid redundant calculation in undersampling detection

candidechamppushed 1 commit to main • c5bf047…ac886de • 
on May 5, 2023

Deleted branch

candidechampdeleted trim_equil • 
on May 2, 2023

Merge pull request #90 from rinikerlab/trim_equil

Pull request merge
candidechamppushed 28 commits to main • 4e47e3a…c5bf047 • 
on May 2, 2023

Merge branch 'main' of github.com:rinikerlab/reeds into trim_equil

candidechamppushed 17 commits to trim_equil • 4b8e8f1…85c78e5 • 
on May 2, 2023

keep pygromos consistent link

candidechamppushed 1 commit to trim_equil • 97ebcef…4b8e8f1 • 
on May 2, 2023

Deleted branch

candidechampdeleted improved_hybrid_topology_generation • 
on May 2, 2023