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Commits

Commits on Mar 23, 2024

Merge pull request #8 from choderalab/multistage
chrisiacovella
authored
fixed assert in utils test of reporter now that data is not transposed.
chrisiacovella
committed
fixed assert in test now that data is not transposed.
chrisiacovella
committed

Commits on Mar 22, 2024

Removed transposing of data in reporter for u_kn. Data is 8000 now transposed when we call analysis
chrisiacovella
committed
Working through my comment son the PR.
chrisiacovella
committed

Commits on Mar 1, 2024

Commits on Feb 29, 2024

Modified multistate sampler to accept a list of Pair/Neighbor lists (one for each sampler state). Changed test system (HOA) to use nonperiodic space and the pair list; modified neighbor/pairlist cl…
chrisiacovella
committed

Commits on Feb 27, 2024

Refactoring of MC moves (#21)

wiederm
and
chrisiacovella
authored

Commits on Feb 8, 2024

Using MCMCSampler instead of MCMCMove in multistate sampler (#22)
wiederm
authored

Commits on Jan 18, 2024

Adding Simulation and MultistateSimulation reporter (#18)
wiederm
authored

Commits on Jan 17, 2024

Merge pull request #17 from choderalab/report
wiederm
authored

Commits on Jan 10, 2024

Commits on Jan 9, 2024

Commits on Jan 8, 2024

Commits on Jan 3, 2024

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