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git clone https://github.com/mir-group/nequip.git cd nequip pip install . Installation IssuesThe easiest way to check if your installation is working is to train a toy model:$ nequip-train configs/minimal.yamlIf you suspect something is wrong, encounter errors, or just want to confirm th...
KLay - KLIFF Layers, trainable and pre-trained layers for MLIPs KLIFF compatible ML layers you can mould to your needs. Usable for general neural network architectures as well. Works out of the box with KLIFF. The idea of this package is to generate different kind of layers from simple yam...
Upstream issues in PyTorch versions 1.13.* and 2.* have been seen to cause unusual performance degredations on some CUDA systems that become worse over time; see https://github.com/mir-group/nequip/discussions/311. The best tested PyTorch version to use with CUDA devices is 1.11; while ...
.github/workflows benchmarks models notebooks tests .gitignore CITATION.cff LICENSE README.md requirements.txt Repository files navigation README CC-BY-4.0 license E ( 3 ) Equivariant Graph Neural Networks in Jax Implementation of E ( 3 ) equivariant graph neural networks in Jax....
GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} BUILD_TYPE: Release Python_REQUIRED_VERSION: 3.8 Python_REQUIRED_VERSION: 3.12.2 jobs: build_installer_artifact: @@ -52,7 +52,7 @@ jobs: - uses: actions/checkout@v4 - name: Set up Python ${{ env.Python_REQUIRED_VERSION }} uses: actions...
cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDock, MACE, Allegro and NEQUIP, based on equivariant neural networks. - GitHub - NVIDIA/cuEquivariance: cuEquivarianc
Plugin installation honors the configure --prefix, if any (thanks to xantares@github). Various compilation fixes for compatibility with recent software. NLopt 2.3.1 16 September 2012 Bug fix: COBLYA should return ROUNDOFF_LIMITED rather than XTOL_REACHED if the trust-region radius underflows to ...
ea3e85e· Aug 28, 2013 HistoryHistory File metadata and controls Code Blame 1 lines (1 loc) · 70 Bytes Raw See https://github.com/stevengj/nlopt for a detailed version history. 1 While the code is focused, press Alt+F1 for a menu of operations....