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Toon Verstraelen's Projects

applybci icon applybci

ApplyBCI is a tool to compute charges from bond-charge increments

calcdb icon calcdb

Python script to construct and use HDF5 databases of computational results

celerite2 icon celerite2

Fast & scalable Gaussian Processes in one dimension

cellcutoff icon cellcutoff

Library for periodic boundary conditions and real-space cutoff calculations

chemps2 icon chemps2

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry

chemtools icon chemtools

A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

cookiecutter-python icon cookiecutter-python

A cookiecutter template to create a Python project with Travis/Anaconda running out of the box

cpqa icon cpqa

Quality Assurance framework for CP2K

cte icon cte

Computational task ELMASE academic year 2023-2024

depix icon depix

Depix is a program to convert plots back into datasets.

derivcheck icon derivcheck

Derivcheck provides a robust and very sensitive checker of analytic partial derivates

easybuild-easyblocks icon easybuild-easyblocks

Collection of easyblock that implement support for building and installing software with EasyBuild.

easybuild-easyconfigs icon easybuild-easyconfigs

A collection of easyconfig files that describe which software to build using which build options with EasyBuild.

gbasis icon gbasis

Python library for Gaussian basis function evaluation & integrals

gluemp4 icon gluemp4

Trim, crop and concatenate MP4 fragments with ffmpeg

grid icon grid

HORTON module for numerical integration

grid-apps icon grid-apps

3D slicer for FDM, CAM, Laser (Kiri) and block modeler (Meta)

h5py icon h5py

HDF5 for Python -- The h5py package is a Pythonic interface to the HDF5 binary data format.

horton icon horton

HORTON: Helpful Open-source Research TOol for N-fermion systems

hortonqa icon hortonqa

Testing repository for HORTON QA scripts

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