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The fftMPI library performs 2d/3d FFTs in parallel for grids distributed across MPI processes.
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
Parameter optimization of any external program to any target property.
This repo includes ChatGPT prompt curation to use ChatGPT and other LLM tools better.
Examples of modern Fortran 2008 submodule
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Jupyter widget to interactively view molecular structures and trajectories
Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Fortran language support for Visual Studio Code
P3DFFT stands for Parallel Three-Dimensional Fast Fourier Transforms. It is a library for large-scale computer simulations on parallel platforms. It implements 3D FFT and related algorithms such as…