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cuda_hook

Hooked CUDA-related dynamic libraries by using automated code generation tools.

dipole-acf

A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function of the total dipole moment data (Dipole-ACF, or DACF). The total dipole moment data were generated from the CP2K ab initio molecular dynamics (AIMD) simulations.

kk

mbxaspy

A Generic First-Principles Simulation Package For Predicting X-Ray Spectra Using the Determinant Formalism

plotcas

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pyxaid2

task_queue

Task queue API on sockets with journaling and saving feautures (technopark_hw_4)

test

tmp

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