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openmm
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NNPOps
High-performance operations for neural network potentials
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getNeighborPairs error
#68
davkovacs
closed
1 year ago
5
Fix the selection of the activation function in CFConv
#67
raimis
closed
2 years ago
1
Fix the warnings of CFConv
#66
raimis
closed
2 years ago
0
Refactor the common code
#65
raimis
closed
2 years ago
1
Use Mamba for CI
#64
raimis
closed
2 years ago
1
[WIP] Run CI on macOS
#63
peastman
opened
2 years ago
21
Add OSX to CI testing matrix
#62
mikemhenry
opened
2 years ago
2
`getNeighborPairs` compute the displacement vector
#61
raimis
closed
2 years ago
10
Conda install not working
#60
davkovacs
closed
2 years ago
9
Message passing operation
#59
raimis
opened
2 years ago
1
Nearest neighbor operation
#58
raimis
closed
2 years ago
4
[DO NOT MERGE] Test if we can build with pytorch 1.11
#57
mikemhenry
closed
2 years ago
1
Fix and improve CI
#56
raimis
closed
2 years ago
3
Enable the periodic CI
#55
raimis
closed
2 years ago
1
libNNPOpsPyTorch.so: undefined symbol: _ZN3c1012OptionalTypeC1ESt10shared_ptrINS_4TypeEE
#54
rvkrishnan30
closed
2 years ago
10
Error building with CUDA
#53
peastman
opened
2 years ago
5
Update README
#52
raimis
closed
2 years ago
1
Test pytorch 1.10.2
#51
mikemhenry
closed
2 years ago
0
NNPOps 0.2
#50
raimis
closed
2 years ago
2
Refactor the CUDA error check
#49
raimis
closed
2 years ago
1
Enable CPU-only builds
#48
raimis
closed
2 years ago
1
Improve the wrapper of `ANISymmetryFunctions`
#47
raimis
closed
2 years ago
0
CI with GPU
#46
raimis
opened
2 years ago
1
Move the TorchANI imports from the top level
#45
raimis
closed
2 years ago
1
Removing the dependency of TorchANI
#44
raimis
opened
2 years ago
2
Set Default CUDA Arch
#43
mikemhenry
closed
2 years ago
2
Optimization to SchNet
#42
peastman
closed
2 years ago
0
Optimize TorchANI
#41
raimis
closed
2 years ago
2
PyTorch wrapper for SchNet operations
#40
raimis
closed
2 years ago
3
Optimize SpeciesConverter of TorchANI
#39
raimis
closed
2 years ago
13
Optimize EnergyShifter of TorchANI
#38
raimis
closed
2 years ago
6
Fix the execution of ANISymmetryFunctions on a non-default CUDA stream
#37
raimis
closed
2 years ago
7
integrator timing data for tip3p:ligand and protein:ligand simulations suggests a non-pytorch bottleneck?
#36
dominicrufa
opened
2 years ago
1
Update to TorchANI 2.2.2
#35
raimis
closed
2 years ago
4
CI for NNPOps
#34
raimis
closed
3 years ago
4
Reorganize repo
#33
raimis
closed
3 years ago
4
Cut a release of NNPOps (after merging critical PRs)
#32
jchodera
closed
2 years ago
4
Add continuous integration for NNPOps
#31
jchodera
closed
3 years ago
1
Have nvcc compile for multiple architectures for conda-packages
#30
jchodera
closed
2 years ago
1
Consider pytorch_geometric as an example of how we can structure this repo
#29
jchodera
closed
2 years ago
1
Can't run steps of dynamics with NNPOps `TorchForce`
#28
dominicrufa
opened
3 years ago
3
NNPOps installation/build missing dependencies (absent from environment.yml)
#27
dominicrufa
closed
2 years ago
4
Conda-forge package of NNPOps
#26
dominicrufa
closed
2 years ago
52
Schnet in OpenMM
#25
keano130
opened
3 years ago
1
Fix pytorch test and add PBC test
#24
yueyericardo
closed
2 years ago
0
Added option to use tanh activation
#23
peastman
closed
3 years ago
3
Transfer to openmm organization
#22
peastman
closed
3 years ago
1
CGSchNet support
#21
jchodera
opened
3 years ago
13
Other models to support?
#20
peastman
opened
3 years ago
30
A better PyTorch wrapper
#19
raimis
closed
3 years ago
11
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