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Achievement: Arctic Code Vault ContributorAchievement: StarstruckAchievement: Pull Shark

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  • critic2 Public

    Analysis of quantum chemical interactions in molecules and solids.

    Fortran 102 35 Other Updated Feb 3, 2025

  • gibbs2 Public

    Thermodynamics of solids in the quasiharmonic approximation.

    TeX 35 11 GNU General Public License v3.0 Updated Jan 19, 2025

  • aoterodelaroza.github.io Public

    Software repository, the website

    Fortran 2 1 GNU General Public License v3.0 Updated Jan 15, 2025

  • hiphive-scripts Public

    Python 2 GNU General Public License v3.0 Updated Dec 20, 2024

  • tricks Public

    Shell 1 Updated Nov 24, 2024

  • liblasso Public

    Fortran 1 GNU General Public License v3.0 Updated Oct 17, 2024

  • acpdb Public

    Database interface program for the development of ACPs

    C++ 2 1 GNU General Public License v3.0 Updated Oct 17, 2024

  • postg Public

    Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.

    Fortran 17 5 GNU General Public License v3.0 Updated Sep 16, 2024

  • refdata Public

    Benchmark data for density-functional theory method development.

    MATLAB 14 9 GNU General Public License v3.0 Updated Sep 16, 2024

  • bse49 Public

    Benchmark and reference set for bond separation energies.

    6 1 Updated Sep 6, 2022

  • escher Public

    Octave routines for the manipulation and plotting of molecular and crystal structures.

    MATLAB 9 2 GNU General Public License v3.0 Updated May 13, 2022

  • predictea Public

    Calculate the mass and pressure profile of a planet given its mass and composition

    MATLAB 2 1 GNU General Public License v3.0 Updated May 5, 2022

  • fudge Public

    A text-based puzzle game written in modern Fortran.

    Fortran 3 GNU General Public License v3.0 Updated Jun 10, 2021

  • abinit Public

    Forked from abinit/abinit

    The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before emb…

    Fortran GNU General Public License v3.0 Updated Jun 10, 2021

  • stopwatch Public

    A simple stopwatch program for the terminal.

    C GNU General Public License v3.0 Updated May 12, 2021

  • acpfit Public

    Mercury 1 GNU General Public License v3.0 Updated Jan 27, 2021

  • bintools Public

    Auxiliary program for analyzing binary files

    Fortran GNU General Public License v3.0 Updated Oct 28, 2020

  • dcp Public

    Development of Atom-centered-Potentials.

    MATLAB 2 1 GNU General Public License v3.0 Updated Dec 4, 2019

  • psi4 Public

    Forked from psi4/psi4

    Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    C++ 1 GNU Lesser General Public License v3.0 Updated Aug 25, 2019

  • pepconf Public

    Benchmark and reference set for conformational energies in peptides

    11 5 Updated Oct 10, 2018

  • imgui-goodies Public

    Widgets and utilities for ImGui

    C++ 113 21 GNU General Public License v3.0 Updated Jul 31, 2018

  • asturfit Public

    Octave library for the numerical manipulation of equations of state in solids.

    MATLAB Updated Jul 10, 2018

  • emsl_basis_set_library Public

    A mirror of the EMSL basis set library for quantum chemistry calculations

    6 3 Updated Mar 15, 2018

  • nciplot Public

    Non-covalent index plots in molecular systems.

    Fortran 20 1 GNU General Public License v3.0 Updated Sep 6, 2017

  • escher_examples Public

    Examples for escher, the octave library for plotting and handling molecules and crystals.

    MATLAB GNU General Public License v3.0 Updated Jan 23, 2017

  • runwien Public

    A text-based interface for WIEN2k.

    Awk 7 1 GNU General Public License v3.0 Updated Jul 7, 2016

  • postg2 Public

    Sandbox for trying new things with molecular wavefunctions (wfn/wfx).

    Fortran GNU General Public License v3.0 Updated Jul 7, 2016