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axsk
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ISOKANN.jl
Julia implementation of the ISOKANN algorithm for the computation of invariant subspaces of Koopman operators
MIT License
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Refactor `load_` and `save_` methods
#33
axsk
opened
5 days ago
0
Unify save_trajectory, savecoords and writechemfile
#32
axsk
opened
6 days ago
1
Saving and Loading state / OpenMMSimulation
#31
axsk
closed
6 days ago
0
Validation loss logger
#30
axsk
opened
1 week ago
0
Girsanov Integrator
#29
axsk
opened
1 week ago
3
New Features systems
#28
axsk
closed
1 week ago
1
Change default parameters
#27
axsk
closed
6 days ago
3
Fix: set_numpy_state missing positional argument
#26
joramkuntze
closed
1 month ago
0
BioStructures.jl compat
#25
jgreener64
closed
1 month ago
0
TagBot trigger issue
#24
JuliaTagBot
closed
3 months ago
2
Making openff.toolkit and openmmforcefields imports conditional, fixing addwater for protein only system
#23
csecker
closed
4 months ago
0
Adding support for small molecule/protein system, adding options for waters/solvent, typo correction
#22
csecker
closed
4 months ago
0
Convergence metric via adaptive sample distribution
#21
axsk
opened
4 months ago
0
pairwise distance feature cutoff parameter
#20
axsk
closed
4 months ago
1
Define the IsoSimulation interface
#19
axsk
opened
6 months ago
0
Switch to PythonCall.jl
#18
axsk
opened
6 months ago
0
Release 1.0
#17
axsk
closed
1 week ago
1
Move Molly support to Extension
#16
axsk
closed
6 months ago
0
Remove the old IsoRun
#15
axsk
closed
6 months ago
1
add SimulationData type
#14
axsk
closed
6 months ago
3
Clean up MOR
#13
axsk
closed
1 week ago
2
VGV adaptive sampling
#12
axsk
closed
1 week ago
1
Look into save_reactive_coord
#11
axsk
closed
6 months ago
1
Clean up VGV
#10
axsk
closed
6 months ago
2
Example / Tests
#9
axsk
opened
6 months ago
1
Alignment of molecules
#8
axsk
opened
6 months ago
0
Change ys dimensions as to reflect batch in last dimension?
#7
axsk
closed
7 months ago
0
Girsanov for Overdamped Langevin
#6
axsk
closed
1 week ago
2
replace vec_to_coords by reinterpret
#5
axsk
closed
1 week ago
1
Save momentum in Langevin simulations
#4
axsk
closed
7 months ago
2
IsoForce seems to be bugged for T != 1
#3
axsk
closed
1 week ago
1
Switch to using Flux.DataLoader
#2
axsk
closed
6 months ago
2
Sensivity wrt. to lag time and Multilag
#1
axsk
opened
1 year ago
2