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@chemistry-scripts chemistry-scripts

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    12 repositories

    • cluster-scripts

      Public
      A collection of various scripts for submitting computational chemistry jobs to clusters
      Python
      •0•2•0•0•Updated Jul 25, 2024Jul 25, 2024

    • pythonplotter

      Public
      Interface to plot whatever you need to
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Jul 5, 2024Jul 5, 2024

    • gibbscorrections

      Public
      Python
      •0•1•0•0•Updated Mar 12, 2024Mar 12, 2024

    • computations-scripts

      Public
      Various scripts useful in computational studies in molecular sciences
      Python
      •
      MIT License
      •1•1•0•0•Updated Mar 12, 2024Mar 12, 2024

    • esi-scripts

      Public
      Scripts to quickly extract ESI from Comp Chem output files
      Python
      •0•1•0•0•Updated Mar 7, 2024Mar 7, 2024

    • auto_vtna

      Public
      Python
      •0•0•0•0•Updated Nov 24, 2021Nov 24, 2021

    • cclib

      Public
      Parsers and algorithms for computational chemistry logfiles
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •168•0•0•0•Updated Jan 5, 2021Jan 5, 2021

    • chemlearning_data

      Public
      Data manipulation for use in Machine Learning
      Python
      •
      MIT License
      •0•0•0•0•Updated Apr 23, 2020Apr 23, 2020

    • RPiSpectrometer

      Public
      Spectrometer for Raspberry Pi using a Pi Camera
      Python
      •
      MIT License
      •22•0•0•0•Updated Sep 25, 2018Sep 25, 2018

    • excel2ris

      Public
      Python
      •
      MIT License
      •0•1•0•0•Updated Jul 3, 2018Jul 3, 2018

    • homebrew-chemistry

      Public
      Home-brew tap for some Chemistry open source programs
      Ruby
      •0•1•0•0•Updated Mar 10, 2018Mar 10, 2018

    • homebrew-chemistry-data

      Public
      Data used in homebrew-chemistry
      0•1•0•0•Updated Jul 25, 2015Jul 25, 2015