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openmm
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NNPOps
High-performance operations for neural network potentials
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Cannot install NNPops via conda
#117
BenCree
closed
3 months ago
5
Compilation
#116
BJWiley233
opened
4 months ago
3
Add OSX Support
#115
SimonBoothroyd
closed
7 months ago
5
Allow passing the box vectors in CFConvNeighbors
#114
RaulPPelaez
opened
9 months ago
1
Make OptimizedTorchANI robust to changes to device between calls.
#113
RaulPPelaez
closed
10 months ago
6
Minimization fails due to a device change
#112
raimis
closed
9 months ago
8
Add CUDA 12 to CI
#111
RaulPPelaez
closed
10 months ago
1
CUDA error: no kernel image
#110
JSLJ23
closed
10 months ago
17
Set c++17 standard in CMake for recent torch/cuda versions
#109
RaulPPelaez
opened
11 months ago
10
Make some tests use deterministic torch algorithms
#108
RaulPPelaez
closed
11 months ago
7
NNPOps 0.6
#107
raimis
closed
10 months ago
15
Does the ANI implementation within NNPOps also consume 20x more memory with PBC?
#106
JSLJ23
closed
11 months ago
4
Install via pip
#105
RaulPPelaez
opened
1 year ago
4
Fix CMake not adding some tests
#104
RaulPPelaez
closed
11 months ago
24
Particle Mesh Ewald
#103
peastman
closed
1 year ago
4
Incorrect library name on Mac
#102
peastman
opened
1 year ago
3
Neigbors for >128K particles
#101
RaulPPelaez
opened
1 year ago
1
Add Self-Hosted AWS GPU Runner
#100
mikemhenry
closed
1 year ago
7
NNPOps 0.5
#99
raimis
closed
11 months ago
5
Many tests are being skipped by the CI
#98
RaulPPelaez
closed
1 year ago
3
Fix CMake not updating tests correctly after first run
#97
RaulPPelaez
closed
1 year ago
1
Conda install the CUDA version of nnpops on a linux CPU platform
#96
xiki-tempula
closed
1 year ago
4
Full listing of available operations?
#95
Linux-cpp-lisp
opened
1 year ago
1
Support for pytorch 2.0
#94
RaulPPelaez
closed
1 year ago
7
Fix incorrect decorator in NNPOps
#93
RaulPPelaez
closed
1 year ago
2
error when trying to jit.script getNeighbors
#92
sef43
closed
1 year ago
8
Fix neighbourlist gradient calculation on CPU
#91
sef43
closed
1 year ago
2
Additions to gitignore
#90
RaulPPelaez
closed
1 year ago
0
Move all torch.ops.load calls to the __init__.py scripts
#89
RaulPPelaez
closed
1 year ago
7
Update CI versions
#88
raimis
closed
1 year ago
12
Unifying code formatting
#87
RaulPPelaez
opened
1 year ago
3
NNPOps 0.4
#86
raimis
closed
1 year ago
12
torchani faster than nnpops for larger systems?
#85
wiederm
opened
1 year ago
12
TestNeighbors.py failures with pytorch 1.13
#84
sef43
closed
1 year ago
3
Fix a bug the periodic boundary conditions in ANI SymmetryFunctions
#83
sef43
closed
1 year ago
3
Surprising differences between nnpops and torchani
#82
wiederm
closed
1 year ago
17
Improve the build system to use find_package(Python) instead of find_package(PythonLibs)
#81
RaulPPelaez
closed
1 year ago
1
Add error checking to CUDA version of getNeighborPairs
#80
RaulPPelaez
closed
1 year ago
27
Efficient error reporting in CUDA
#79
RaulPPelaez
closed
1 year ago
9
Test on GPU
#78
raimis
closed
10 months ago
2
GPU memory consumption of NNPOps
#77
wiederm
closed
1 year ago
2
Torch problems when using NNPOps with Openmm-ML
#76
zanebeckwith
opened
1 year ago
5
Update the CI versions
#75
raimis
closed
1 year ago
1
Align SpeciesConverter return type with TorchANI version
#74
scal444
closed
1 year ago
1
NNPOps 0.3
#73
raimis
closed
1 year ago
6
Readme example appears broken
#72
scal444
closed
1 year ago
2
Workaround for pytorch bug
#71
peastman
closed
1 year ago
1
getNeighborPairs() supports periodic boundary conditions
#70
peastman
closed
1 year ago
17
Update example
#69
moradza
closed
1 year ago
6
getNeighborPairs error
#68
davkovacs
closed
1 year ago
5
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