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Pull requests: choderalab/pymbar

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Pull requests list

Fix to bootstrap of free energy surfaces, affecting timing and quantitative results
#535 opened Aug 26, 2024 by mrshirts Loading…
@mrshirts
14
Assorted maintenance updates
#517 opened Nov 7, 2023 by mattwthompson • Draft
2
Make using JAX (or any accelerator) an Instanced Python class (and toggle)
#509 opened Jun 22, 2023 by Lnaden Loading…
6
see if tests pass without 64 bit floats
#497 opened Mar 31, 2023 by mikemhenry Loading…
1
create unique bin values
#478 opened Oct 31, 2022 by shawnhsueh Loading…
2
[WIP] Trying to make MBAR work better adaptively when it fails. pymbar 4
#442 opened Jun 20, 2022 by mrshirts • Draft
@mrshirts
3
[WIP] jitted just the inner loop of the adaptive loop pymbar 4
#402 opened Jun 30, 2020 by mrshirts Loading…
[WIP] pymbar4, with partial jax/jitification pymbar 4
#399 opened Jun 29, 2020 by mrshirts Loading…
[WIP] just add profiling script pymbar 4
#398 opened Jun 29, 2020 by mrshirts Loading…
1
Configure logging with support for verbose flags pymbar 4
#391 opened Apr 27, 2020 by jaimergp Loading…
1
11
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