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    23 repositories

    • SoAPy

      Public
      Package for simulating ROA and VCD spectra from explicit solvation protocols with geometries obtained from molecular dynamics trajectories. SOlvation Algorithm in Python (SoAPy).
      Arc
      •
      BSD 3-Clause "New" or "Revised" License
      •3•0•0•0•Updated Nov 20, 2024Nov 20, 2024

    • pycc

      Public
      PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
      python
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •15•44•7•8•Updated Jun 20, 2024Jun 20, 2024

    • MagPy

      Public
      Python
      •
      GNU Lesser General Public License v3.0
      •2•2•0•0•Updated Jun 18, 2024Jun 18, 2024

    • lml

      Public
      Learning Machine Learning
      Jupyter Notebook
      •10•15•1•0•Updated Aug 24, 2023Aug 24, 2023

    • Conformer_Generators

      Public
      Bash scripts for generating conformations including through MD trajectories and OpenBabel.
      Jupyter Notebook
      •0•0•0•0•Updated Apr 17, 2023Apr 17, 2023

    • ugacc

      Public
      PSI4 plugin for testing simple CC codes based on unitary-group formulation.
      C++
      •
      GNU Lesser General Public License v3.0
      •2•2•0•0•Updated Mar 30, 2023Mar 30, 2023

    • ProgrammingProjects

      Public
      C++ Programming Tutorial in Chemistry
      134•434•4•3•Updated Dec 30, 2022Dec 30, 2022

    • mqm2022

      Public
      Molecular Quantum Mechanics 2022 Website
      HTML
      •
      BSD 3-Clause "New" or "Revised" License
      •0•1•0•0•Updated Jul 22, 2022Jul 22, 2022

    • eventre-hugo

      Public
      Eventre-hugo website theme
      SCSS
      •0•0•1•0•Updated Jan 3, 2022Jan 3, 2022

    • efpGamessPsi4

      Public
      Jupyter Notebook
      •
      Mozilla Public License 2.0
      •1•1•0•0•Updated Sep 28, 2021Sep 28, 2021

    • ccsd_lpno

      Public
      Repo for Psi4Numpy CCSD-LPNO Response property script
      Jupyter Notebook
      •1•5•0•0•Updated Aug 25, 2021Aug 25, 2021

    • CCSD-hyperpolarizabilities

      Public
      Python
      •1•0•0•0•Updated May 18, 2021May 18, 2021

    • Mixed-precision-CCSD

      Public
      Modified CCSD python code with mixed-precision
      Python
      •2•1•0•0•Updated Mar 26, 2021Mar 26, 2021

    • MLQM

      Public
      Machine-learning quantum mechanics
      Python
      •
      GNU Lesser General Public License v3.0
      •4•10•3•0•Updated Sep 17, 2020Sep 17, 2020

    • ODE

      Public
      Integrators for differential equations (work in progress)
      Python
      •1•1•0•0•Updated Jul 11, 2020Jul 11, 2020

    • n_body

      Public
      Testing the n_body plugin code. Work in progress.
      Jupyter Notebook
      •2•0•9•0•Updated Apr 18, 2019Apr 18, 2019

    • Papers

      Public
      Latex files for articles
      TeX
      •0•0•0•0•Updated Oct 6, 2018Oct 6, 2018

    • reDPD

      Public
      Coming Fall 2017: DPD returns -- This Time It's Personal.
      C
      •
      MIT License
      •1•0•0•0•Updated Oct 18, 2017Oct 18, 2017

    • ugacc_python

      Public
      Python
      •0•0•0•0•Updated Oct 11, 2017Oct 11, 2017

    • python_code_to_check_C

      Public
      Python
      •2•0•0•0•Updated Sep 11, 2017Sep 11, 2017

    • CCReorganization

      Public
      C++
      •
      GNU Lesser General Public License v3.0
      •3•1•0•0•Updated Aug 7, 2017Aug 7, 2017

    • HubOfKnowledge

      Public
      Perl
      •1•0•0•0•Updated Apr 5, 2017Apr 5, 2017

    • panache

      Public
      Fortran
      •0•0•0•0•Updated Feb 8, 2016Feb 8, 2016