pierre-24
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publi-ECOBAT-sulfox Public
Because I have a lot of data, and they should not be wasted
Python UpdatedNov 13, 2024 -
publi-ECOBAT-nitroxides Public
A publication about nitroxides (aminoxyls) and their redox potential in solution (including electrolytes and ion-pairs), by Dr. P. Beaujean.
PostScript UpdatedNov 11, 2024 -
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AM-Nihoul-website Public
Code source du site web de l'association Anne-Marie Nihoul
Python MIT License UpdatedNov 8, 2024 -
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ec-interface Public
Code to create EC interface calculations with VASP and extract data
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blog.pierrebeaujean.net Public
Quantum Chemistry, programming, random thoughts, & stuffs
Python UpdatedSep 18, 2024 -
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scalapacke Public
Create the missing C headers (as well as some wrappers) for scaLAPACK
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pytimefliplib Public
Python library to deal with TimeFlip v3 and v4
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pics.pierrebeaujean.net Public
My Own Gallery (generator)
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cp2k-basis Public
A library to parse CP2K basis sets and GTH pseudopotentials, which also comes with a webserver to find out and select a basis set and its matching pseudopotential for your CP2K calculations.
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amn-subscriber Public
Un truc quick and dirty pour stocker les inscriptions à l'infolettre
Python UpdatedAug 3, 2024 -
pyiso4 Public
Implementation of the ISO 4 standard for journal titles abbreviations in Python.
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libcint-meson Public
libcint Meson wraps
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Unity Public
Forked from ThrowTheSwitch/UnitySimple Unit Testing for C
C MIT License UpdatedMar 27, 2024 -
phonopy-vibspec Public
Simulate IR and Raman spectra with Phonopy
Python MIT License UpdatedMar 15, 2024 -
just-psf Public
Just get me a topology, for god’s sake!
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libcint Public
Forked from sunqm/libcintgeneral GTO integrals for quantum chemistry
C BSD 2-Clause "Simplified" License UpdatedJan 23, 2024 -
doxide Public
Forked from lawmurray/doxideModern documentation for modern C++. Configure with YAML, output Markdown, post-process with Material for MkDocs.
C++ Apache License 2.0 UpdatedJan 20, 2024 -
LUMI-EasyBuild-contrib Public
Forked from Lumi-supercomputer/LUMI-EasyBuild-contribA repository for contributed EasyConfig files that LUMI users can install at their own discretion or use as a starting base for their own build recipes.
HTML GNU General Public License v3.0 UpdatedNov 20, 2023 -
vasp-opt-follows Public
Follows different criterion of an optimization done with VASP
Python MIT License UpdatedJul 30, 2023 -
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SCHIB209 Public
Un set de codes et autres illustrations pour le cours SCHIB209
Python UpdatedJan 5, 2023 -
easybuild-easyconfigs Public
Forked from easybuilders/easybuild-easyconfigsA collection of easyconfig files that describe which software to build using which build options with EasyBuild.
Python GNU General Public License v2.0 UpdatedOct 17, 2022 -
stda Public
Forked from grimme-lab/stdastda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
Fortran GNU Lesser General Public License v3.0 UpdatedOct 10, 2022