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JuliaMolSim
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Molly.jl
Molecular simulation in Julia
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Compilation failed for Julia 1.73 and 1.8 on Apple M1 chip
#80
jty-computation
closed
1 year ago
5
Precompilation error due to changes in Zygote.jl
#79
JaydevSR
closed
1 year ago
2
Error in Testing of Molly.jl
#78
iajzenszmi
closed
1 year ago
3
adding overload so GPU kernels execute without unsupported dynamic function call
#77
leios
closed
1 year ago
2
Parallel v2: Change parallelization approach (`parallel` to `n_threads`)
#76
JaydevSR
closed
1 year ago
15
CompatHelper: bump compat for Zygote to 0.6, (keep existing compat)
#75
github-actions[bot]
closed
1 year ago
1
add FENE bond and cosine angle.
#74
ehsanirani
closed
1 year ago
4
FENE bond and Cosine angle potential
#73
ehsanirani
closed
1 year ago
3
Block averages
#72
noeblassel
closed
2 years ago
0
Minor fixes to docs and style
#71
noeblassel
closed
2 years ago
1
Parallel TimeCorrelationLogger
#70
noeblassel
closed
2 years ago
1
Have loggers in NamedTuples / make most loggers instances of a GeneralObservableLogger
#69
noeblassel
closed
2 years ago
1
Autocorrelation logger
#68
noeblassel
closed
2 years ago
1
Add Langevin simulator for more general splittings
#67
noeblassel
closed
2 years ago
2
Add custom Boltzmann's constant support
#66
noeblassel
closed
2 years ago
1
Fix failing test by increasing `max_attempts` in `place_atoms`.
#65
JaydevSR
closed
2 years ago
2
Implementation of temperature REMD
#64
JaydevSR
closed
1 year ago
28
Fixed visualization issue with Makie.jl
#63
chemicalfiend
closed
2 years ago
5
Ensure the termination of function `place_atoms`
#62
JaydevSR
closed
2 years ago
2
Doc fixes
#61
leios
closed
2 years ago
1
Differentiable GPU kernels
#60
jgreener64
opened
2 years ago
16
Update atom i&j partners correctly
#59
Ruibin-Liu
closed
2 years ago
1
Straight angle may produce NaNs in HarmonicAngle
#58
tverho
closed
2 years ago
1
GPU tests fail on GTX970 and P100
#57
leios
closed
1 year ago
7
implement remaining AtomsBase API functions
#56
jrdegreeff
closed
2 years ago
1
Inconsistency with AtomsBase interface
#55
jrdegreeff
closed
2 years ago
3
Implement cubic spline cutoff
#54
noeblassel
closed
2 years ago
3
Fix shifted force cutoff potential calculation
#53
noeblassel
closed
2 years ago
2
Morse bonded interaction
#52
chemicalfiend
closed
2 years ago
2
Bug in KineticEnergyLogger
#51
jrdegreeff
closed
2 years ago
1
Most of the examples has bugs with version 0.7.0
#50
skycolt
closed
2 years ago
0
CompatHelper: bump compat for NNlib to 0.8, (keep existing compat)
#49
github-actions[bot]
closed
2 years ago
1
CompatHelper: bump compat for AtomsBase to 0.2, (keep existing compat)
#48
github-actions[bot]
closed
2 years ago
0
Access coordinates of different time steps and use it for differential learning.
#47
moradza
closed
1 year ago
4
docs.md: Simulating gravity; Specify `box_size` in calling `visualize` method
#46
hsugawa8651
closed
2 years ago
1
up interface for celllistmap 0.7.0
#45
lmiq
closed
2 years ago
2
added velocity autocorrelation
#44
chemicalfiend
closed
2 years ago
1
CompatHelper: bump compat for CellListMap to 0.6, (keep existing compat)
#43
github-actions[bot]
closed
2 years ago
1
CompatHelper: bump compat for CellListMap to 0.6, (keep existing compat)
#42
github-actions[bot]
closed
2 years ago
1
make neighbor list search with CellListMap.jl non-allocating
#41
lmiq
closed
2 years ago
9
Update adjust_bounds by removing iteration
#40
ehgus
closed
3 years ago
1
Request: clarifying units that Molly uses
#39
ehgus
closed
2 years ago
2
Example protein simulation does not work properly
#38
axsk
closed
3 years ago
2
CompatHelper: bump compat for "Distributions" to "0.25"
#37
github-actions[bot]
closed
3 years ago
1
CompatHelper: bump compat for "CUDA" to "3.1"
#36
github-actions[bot]
closed
3 years ago
1
CompatHelper: bump compat for "CUDA" to "3.0"
#35
github-actions[bot]
closed
3 years ago
1
Handling invalid numerical parameters
#34
jrdegreeff
closed
2 years ago
3
Visualization of simulation results in scrolling gif
#33
jrdegreeff
opened
3 years ago
2
Adding a Glue Type / N-Body Empirical Potential - the Finnis-Sinclair 1984 potential for single element systems
#32
eschmidt42
opened
3 years ago
2
Neighbor search using tree
#31
maxscheurer
closed
3 years ago
5
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