What's Changed Stop uploading coverage reports on nightly CI runs by @mikemhenry in https://github.com/choderalab/perses/pull/932 Use energy and sampler context caches in simulations by @ijpulidos in https://github.com/choderalab/perses/pull/938 Cleanup and bugfixes for FAH generator for small molecule transformations by @jchodera in https://github.com/choderalab/perses/pull/909 Fixes to visualization module by @zhang-ivy in https://github.com/choderalab/perses/pull/944 Add CLI that creates dummy output files and validates input by @mikemhenry in https://github.com/choderalab/perses/pull/934 Release 0.9.4 by @ijpulidos in https://github.com/choderalab/perses/pull/941 Full Changelog: https://github.com/choderalab/perses/compare/0.9.3...0....
What's Changed manually casting objects to np arrays when reading checkpoint by @ijpulidos in https...
What's Changed Fix NaN-catching text in MultiStateSampler by @dwhswenson in https://github.com/chod...
This release now uses exact PME via the new offset feature from OpenMM 7.3 (https://github.com/pande...
Benchmark Data What's Changed Fix endstate validation handling in PointMutationExecutor by @schalle...
What's Changed Add citation by @zhang-ivy in https://github.com/choderalab/perses/pull/948 Fix cita...
What's Changed Fixes sanity check for empty bins in computePMF by @tuckerburgin in https://github.c...
What's Changed Catch LennardJonesGenerator made NB functions. by @Lnaden in https://github.com/chod...
Major change in this release is the addition of the fah_perses_generator.py, which prepares files ne...
This release includes: New examples involving transdimensional nonequilibrium switching Fixes to th...
What's Changed Do not use removed numpy.bool by @mattwthompson in https://github.com/choderalab/pym...
What's Changed More streamlined context caches usage by @ijpulidos in https://github.com/choderalab...
This release: Restructuring of package Improvements to pairwise relative free energy calculations u...
Added protein mutation functionality Better and faster validation checks with CUDA-double precision ...
Adding yaml options for atom and bond mappings for more flexibility Separating AtomMapper function f...
This release allows for the 'geometry' keyword criteria which fixes the bug whereby ligands were bei...
What's Changed manually casting objects to np arrays when reading checkpoint by @ijpulidos in https...
What's Changed Fix NaN-catching text in MultiStateSampler by @dwhswenson in https://github.com/chod...
This release now uses exact PME via the new offset feature from OpenMM 7.3 (https://github.com/pande...
Benchmark Data What's Changed Fix endstate validation handling in PointMutationExecutor by @schalle...
What's Changed Add citation by @zhang-ivy in https://github.com/choderalab/perses/pull/948 Fix cita...
What's Changed Fixes sanity check for empty bins in computePMF by @tuckerburgin in https://github.c...
What's Changed Catch LennardJonesGenerator made NB functions. by @Lnaden in https://github.com/chod...
Major change in this release is the addition of the fah_perses_generator.py, which prepares files ne...
This release includes: New examples involving transdimensional nonequilibrium switching Fixes to th...
What's Changed Do not use removed numpy.bool by @mattwthompson in https://github.com/choderalab/pym...
What's Changed More streamlined context caches usage by @ijpulidos in https://github.com/choderalab...
This release: Restructuring of package Improvements to pairwise relative free energy calculations u...
Added protein mutation functionality Better and faster validation checks with CUDA-double precision ...
Adding yaml options for atom and bond mappings for more flexibility Separating AtomMapper function f...
This release allows for the 'geometry' keyword criteria which fixes the bug whereby ligands were bei...
What's Changed manually casting objects to np arrays when reading checkpoint by @ijpulidos in https...
What's Changed Fix NaN-catching text in MultiStateSampler by @dwhswenson in https://github.com/chod...
This release now uses exact PME via the new offset feature from OpenMM 7.3 (https://github.com/pande...