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snurr-group
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gRASPA
GPU Monte Carlo Simulation Code with a taste of RASPA
MIT License
21
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5
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PR: Gibbs Monte Carlo Examples update + output file generation + Input variable container
#51
Zhaoli2042
closed
1 day ago
0
Code clean up, remove warnings and un-used variables
#50
Zhaoli2042
closed
3 weeks ago
0
heat of adsorption for single and multiple components
#49
Zhaoli2042
closed
1 month ago
1
small bug fix for total Ewald Fourier energy
#48
Zhaoli2042
closed
1 month ago
1
ML Potential Allegro fix
#47
Zhaoli2042
closed
1 month ago
0
Add an example for Henry's coefficient
#46
KaihangShi
closed
1 month ago
0
Add Henry's constant calculation
#45
KaihangShi
closed
1 month ago
0
ADD BADGES
#44
Zhaoli2042
closed
1 month ago
0
add slack join
#43
Zhaoli2042
closed
1 month ago
0
comment added
#42
Xiaoyi-ZHANG23
closed
1 month ago
0
Add ML potential details
#41
KaihangShi
closed
1 month ago
0
Better GPU total energy and print GPU energy drift
#40
Zhaoli2042
closed
2 months ago
0
Delete Input directory (everything is in Examples/)
#39
Zhaoli2042
closed
2 months ago
0
table for NIST reference energy SPC/E comparison
#38
Zhaoli2042
closed
2 months ago
0
SPC/E NIST Reference Calculation Example
#37
Zhaoli2042
closed
2 months ago
0
fix
#36
Zhaoli2042
closed
2 months ago
0
Update simulation.input
#35
KaihangShi
closed
2 months ago
0
mps readme file
#34
Zhaoli2042
closed
2 months ago
0
Update README.md with latest installation tips
#33
Zhaoli2042
closed
2 months ago
0
mps results update (with rtx 4090 gpu)
#32
Zhaoli2042
closed
2 months ago
0
changes nersc compilation (works with latest nvhpc/cuda)
#31
Zhaoli2042
closed
2 months ago
0
small change in read_data.cpp
#30
Zhaoli2042
closed
3 months ago
0
Does gRASPA supports to calculate flexible frameworks using framework.def ?
#29
ZhuochenYu
opened
3 months ago
2
Update README.md
#28
Zhaoli2042
closed
3 months ago
0
doxygen documentation
#27
Zhaoli2042
closed
3 months ago
0
code update for latest cuda/nvc++ compatibility
#26
Zhaoli2042
closed
3 months ago
0
Update README.md
#25
KaihangShi
closed
3 months ago
0
try github pytest workflow, currently checks input files in Examples/
#24
Zhaoli2042
closed
3 months ago
0
Update patch.py
#23
KaihangShi
closed
3 months ago
0
Fixing a small typo in patch.py
#22
KaihangShi
closed
3 months ago
0
test
#21
Xiaoyi-ZHANG23
closed
3 months ago
0
pull from Zhao's own repo
#19
Zhaoli2042
closed
4 months ago
0
merge
#18
Zhaoli2042
closed
4 months ago
0
Enable printing mass in LAMMPS data file
#16
KaihangShi
closed
5 months ago
1
Current gRASPA version breaks for modeling with the Lin model
#15
KaihangShi
closed
3 months ago
0
Update Installation instructions
#14
KaihangShi
closed
6 months ago
1
Add Allegro example input
#13
KaihangShi
closed
6 months ago
0
gRASPA simulation crash without warning/error
#12
tdpham2
closed
3 months ago
0
Be careful with low average loadings!
#11
Zhaoli2042
closed
3 months ago
1
Average loadings in other units
#10
Zhaoli2042
closed
3 months ago
0
nvhpc compiler version issue
#9
Zhaoli2042
closed
3 months ago
3
Just some stuff for data conversion in case you missed it
#8
Xiaoyi-ZHANG23
closed
8 months ago
0
Update readme.md
#7
KaihangShi
closed
9 months ago
0
Seg fault when using RASPA-2 restart file in gRASPA
#6
Zhaoli2042
closed
3 months ago
1
Issues with patch allegro
#5
KaihangShi
closed
9 months ago
3
error when using empty box and swap move with no CBMC
#4
Zhaoli2042
closed
10 months ago
1
Update readme.md
#3
KaihangShi
closed
1 year ago
0
Update README.md file
#2
KaihangShi
closed
1 year ago
0
Add compilation file that works for NERSC
#1
KaihangShi
closed
1 year ago
0