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  1. dockerfiles dockerfiles Public

    Docker files to create images including popular python packages such as Scikit-learn, Atomic Simulation Environment (ASE) and MDAnalysis. ASE and MDAnalysis facilitates molecular simulations analys…

  2. emacs emacs Public

    Emacs Config files

  3. qs_EC2_simulation qs_EC2_simulation Public

    Deployment of simulation softwares and analysis tools on compute EC2 instances; access via ssh; Terraform

    HCL

  4. tcl_vmd_postprocessingscripts tcl_vmd_postprocessingscripts Public

    Custom VMD post-processing scripts.

    Tcl

  5. lammps lammps Public

    Forked from lammps/lammps

    Public development project of the LAMMPS MD software package

    C++