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pair_allegro
LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
https://www.nature.com/articles/s41467-023-36329-y
MIT License
33
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8
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Exception: expected scalar type Double but found Float
#48
peterTHC
opened
17 hours ago
1
allegro_pair style and empty partitions
#45
nec4
opened
4 weeks ago
2
Add stress, precision support, compute
#43
anjohan
closed
3 weeks ago
0
Calculating virial stress in lammps
#42
Tawfiq1448
opened
1 month ago
7
Simulated annealing calculation error using pair-allegro
#40
walker9564
opened
1 month ago
0
RuntimeError: CUDA error: device-side assert triggered
#39
gvishwak-ornl
opened
3 months ago
2
Problem compiling lammps with kokkos
#34
weixie4
closed
7 months ago
1
Issue of running NEB with mpirun
#33
WJiangH
opened
8 months ago
6
Any plan of updates for newer LAMMPS?
#30
Chenghao-Wu
closed
9 months ago
2
Some problems encountered when using multiple GPUs
#28
Masker-Li
closed
10 months ago
8
Request for Raw Benchmark Data from Paper
#27
yueyericardo
opened
11 months ago
0
Mix Allegro and LJ type pair styles
#24
tgmaxson
closed
1 year ago
5
Using pair_allegro without stress on the newest version of LAMMPS
#21
ryandeng1
closed
1 year ago
2
More trouble in LAMMPS compilation due to "LAMMPS_NS"
#19
hzone3898
closed
1 year ago
5
Problems parallelizing across more than 1 GPU
#18
mhsiron
closed
1 year ago
11
🐛 [BUG] Compilation of pair_allegro fails with `is protected within this context`
#17
nicephore-bonnet
closed
1 year ago
2
Error with the new pair_allegro-stress branch
#12
nukenadal
closed
1 year ago
14
Running pair_allegro with Kokkos on multiple GPUs
#11
ryandeng1
closed
1 year ago
1
NPT support with edge based virial calculation
#10
Hongyu-yu
opened
1 year ago
0
Virial and Lammps interface
#9
Huni-ML
opened
1 year ago
14
Configuring LAMMPS with pair_allegro
#8
apoletayev
closed
1 year ago
2
Error during final linking step for LAMMPS
#7
timloose
closed
1 year ago
3
[QUESTION] Error while using potential in lammps.
#6
gshs12051
closed
1 year ago
3
[QUESTION] Error while using potential in lammps.
#5
gshs12051
closed
1 year ago
3
Issue with multiple species system
#4
PythonFZ
closed
2 years ago
3
Issue while Linking CXX executable lmp
#3
PythonFZ
closed
2 years ago
2
Partially fix CI
#2
PythonFZ
closed
2 years ago
1
Trouble compiling lammps with pair_allegro
#1
mkphuthi
closed
2 years ago
4