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ADicksonLab
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wepy
Weighted Ensemble simulation framework in Python
https://adicksonlab.github.io/wepy/index.html
MIT License
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Atom pair distance
#126
alexrd
closed
3 months ago
1
Updated install instructions
#125
alexrd
closed
3 months ago
0
Reading weights from the HDF5 is slow
#123
alexrd
opened
7 months ago
3
Support multiple progress fields in BCDashboardSection
#122
salotz
opened
7 months ago
0
Mechanism to calculate ensemble based progress
#121
salotz
opened
7 months ago
0
Default BoundaryCondition `DISCONTINUITY_TARGET_IDXS`
#120
salotz
opened
7 months ago
0
Appropriately handle omm_states that don't have parameter derivatives
#119
alexrd
closed
7 months ago
2
Refactor and consistent handling of OpenMMState fields
#117
salotz
opened
7 months ago
2
Try to detect dynamics errors post-segment
#116
salotz
opened
8 months ago
2
Errorless cleanup of un-initialized HDF5 files
#115
salotz
opened
8 months ago
0
Runtime error in WepyHDF5
#112
SamikBose
opened
8 months ago
3
work
#111
SamikBose
closed
8 months ago
0
fixes pandas deprecation warning
#110
salotz
closed
8 months ago
0
Remove deprecated np.int & np.float usage
#109
salotz
closed
8 months ago
0
Clean up the boundar_conditions.boundary module
#108
salotz
closed
8 months ago
0
Move dashboard progress summary to BC section
#107
salotz
closed
8 months ago
0
Fixes #103: Probing for OpenMMState before getting
#106
salotz
closed
8 months ago
1
removes revo image dtype instrospection completely
#105
salotz
closed
8 months ago
0
Handle saving of OpenMM IntegratorParameters State data type
#104
salotz
opened
8 months ago
0
Gracefully handle missing velocities in initial states
#103
salotz
closed
8 months ago
1
Proper error handling for missing OpenMM state variables
#102
salotz
opened
8 months ago
0
remove eliot start_action calls
#101
salotz
closed
8 months ago
0
Change `simtk.unit` to `openmm.unit`
#100
salotz
opened
8 months ago
0
removes eliot logging
#99
salotz
closed
8 months ago
1
Get wepy_test_drive working again
#98
salotz
opened
8 months ago
0
Get Examples working again
#97
salotz
opened
8 months ago
0
removes imports of simtk.openmm
#96
salotz
closed
8 months ago
0
Fix logging
#95
salotz
closed
8 months ago
1
formatting codebase
#93
salotz
closed
8 months ago
1
adds 'graphics' extras, fixes pillow version
#92
salotz
closed
8 months ago
1
Support for distributed work mappers
#91
alexrd
opened
9 months ago
0
Add support for GROMACS
#90
alexrd
opened
9 months ago
0
Replace simtk.openmm with openmm
#89
salotz
closed
8 months ago
0
Handle logging properly
#88
salotz
closed
8 months ago
0
Bump pillow from 9.5.0 to 10.0.1
#87
dependabot[bot]
closed
8 months ago
1
Various contributions
#86
salotz
opened
9 months ago
0
Format codebase
#85
salotz
closed
8 months ago
0
Clean lint
#84
salotz
opened
10 months ago
1
Format Codebase
#83
salotz
closed
8 months ago
1
Conda package
#82
salotz
opened
10 months ago
0
Remove networkx version limitation
#81
salotz
opened
10 months ago
0
docs: adds FAQ entry for clearing HDF5 locks
#80
salotz
closed
8 months ago
0
Working build and deployment of documentation
#79
salotz
opened
10 months ago
0
h5py > v3 support
#78
salotz
opened
10 months ago
0
Fixes instance of string access as bytes
#76
salotz
closed
8 months ago
0
set_nodes_field in MacroStateNetwork
#75
BK33333
opened
12 months ago
1
Incorrect output from parent_table_discontinuities function
#74
kilince
opened
1 year ago
0
multiple GPU
#73
BK33333
closed
10 months ago
2
Simplifying the test suite
#72
alexrd
closed
10 months ago
1
Totally clean slate
#71
salotz
closed
1 year ago
0
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