Toon Verstraelen (@tovrstra)
github

tovrstra

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Top repositories

1

nemo

A regression Kriging code written in Python
Python
10
star
2

validation_eem_acks2_reaxff

A reference implementation of the charge models in ReaxFF for validation purposes
Python
5
star
3

depix

Depix is a program to convert plots back into datasets.
Python
3
star
4

cpqa

Quality Assurance framework for CP2K
Python
2
star
5

calcdb

Python script to construct and use HDF5 databases of computational results
Python
2
star
6

pytis

A Python implementation of Transition Interface Sampling
Python
1
star
7

optdesign-tutorial

Tryout tutorial optimal design
Jupyter Notebook
1
star
8

sympy

sympy patches by Toon Verstraelen
Python
1
star
9

zebra

Compute molecular Hessian in reduced coordinates with finite differences of cartesian gradients
Python
1
star