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GitHub / raimis / NNPOps
High-performance operations for neural network potentials
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/raimis%2FNNPOps
Fork of openmm/NNPOps
Stars: 1
Forks: 0
Open Issues: 0
License: other
Language: C++
Repo Size: 296 KB
Dependencies:
14
Created: over 3 years ago
Updated: about 1 year ago
Last pushed: about 1 year ago
Last synced: about 1 year ago
Topics: cuda, gpu, machine-learning, molecular-dynamics, molecular-modeling
Files
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Readme
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Dependencies
.github/workflows/ci.yml
actions
- Jimver/cuda-toolkit v0.2.4 composite
- actions/checkout v2 composite
- conda-incubator/setup-miniconda v2 composite
environment.yml
conda
- cmake >=3.20
- cudatoolkit 11.2.2
- gxx_linux-64 10.3.0
- make
- mdtraj
- nvcc_linux-64 11.2
- pytest
- python 3.10.*
- pytorch-gpu 1.11.0
- sysroot_linux-64 2.17
- torchani 2.2.2