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phonopy-vibspec Public
Simulate IR and Raman spectra with Phonopy
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publi-ECOBAT-XPS Public
A publication about the binding energies (via XPS spectroscopy) of molecules grafted onto calcium surfaces
TeX UpdatedMay 6, 2025 -
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advanced-python Public
"Advanced Python for advanced users", a presentation and an example project
Python MIT License UpdatedApr 7, 2025 -
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 UpdatedJan 30, 2025 -
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blog.pierrebeaujean.net Public
Quantum Chemistry, programming, random thoughts, & stuffs
Python UpdatedDec 13, 2024 -
Frac-to-cart-coordinates Public
Forked from n-deveaux/Frac-to-cart-coordina 10000 tesA lightweight Python package for converting between fractional and Cartesian coordinates, supporting both forward and inverse transformations.
Python MIT License UpdatedDec 10, 2024 -
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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 -
ec-interface Public
Code to create EC interface calculations with VASP and extract data
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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 -
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
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