8000 Pull requests · choderalab/pymbar · GitHub

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Update the Read the Docs build image and conda installer
#582tonosunn opened Oct 29, 2026
Catch BoundsError and ConvergenceError in BAR initialization
#581tonosunn opened Oct 29, 2026
Compute real overlap spectrum with symmetric eigensolver
#580jinzomotsu opened Oct 12, 2026
Fix multiple expectation covariance return
#578dnncha opened Sep 30, 2026
Detect identical MBAR states without the verbose flag
#577shaneraphel opened Sep 19, 2026
Chunked + JAX-jit'd MBAR with vectorised batch evaluation
#575jamesoliverh opened Apr 26, 2026
4
Fix to bootstrap of free energy surfaces, affecting timing and quantitative results
#535mrshirts opened Aug 26, 2024Collaborator
15
Assorted maintenance updates
#517mattwthompson opened Nov 7, 2023Contributor
2
Make using JAX (or any accelerator) an Instanced Python class (and toggle)
#509Lnaden opened Jun 22, 2023Contributor
6
see if tests pass without 64 bit floats
#497mikemhenry opened Mar 31, 2023Contributor
1
create unique bin values
#478shawnhsueh opened Oct 31, 2022
2
[WIP] Trying to make MBAR work better adaptively when it fails.
#442mrshirts opened Jun 20, 2022Collaborator
3
[WIP] jitted just the inner loop of the adaptive loop
#402mrshirts opened Jun 30, 2020Collaborator
[WIP] pymbar4, with partial jax/jitification
#399mrshirts opened Jun 29, 2020Collaborator
[WIP] just add profiling script
#398mrshirts opened Jun 29, 2020Collaborator
1
Configure logging with support for verbose flags
#391jaimergp opened Apr 27, 2020Member
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