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        "author": "Samuel T. Chill",
        "author_email": "samchill@gmail.com",
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        "description": "Expectra\n========\n\nIntroduction\n------------\n\nExpectra is program to simulate EXAFS from the outputs of molecular\ndynamics simulations. It also has the ability to to sample structures\nbased on a harmonic potential generated from a normal modes calculation.\n\nThe EXAFS multiple scattering calculations are performed using\n`FEFF6-lite <http://www.feffproject.org/>`__, which was written at the\nUniversity of Washington by J.J. Rehr and co-workers.1\n\n1. J.J. Rehr, S.I. Zabinsky and R.C. Albers, \"High-order multiple\n   scattering calculations of x-ray-absorption fine structure\", *Phys.\n   Rev. Lett.* **69**, 3397 (1992).\n\nRequirements\n------------\n\n-  gfortran\n-  MPI (e.g. OpenMPI or MPICH)\n-  Python\n-  numpy\n-  mpi4py\n\nInstallation\n------------\n\nThis program is distributed as a Python package. It requires a Fortran\ncompiler (e.g. gfortran) to build the FEFF6-lite program that is\nredistributed with the code. A MPI library (e.g. OpenMPI) is also\nrequired.\n\nThe first step is to install Python, GFortran, and MPICH. On Ubuntu this\ncan be accomplished like so:\n\n::\n\n    $ sudo apt-get install build-essential gfortran mpich python python-pip\n\nOnce the dependencies are installed expectra (and the Python packages it\ndepends on) can be installed using pip:\n\n::\n\n    $ pip install --user expectra\n\nUsage\n-----\n\n::\n\n    usage: expectra [-h] [--first-shell] [--neighbor-cutoff DISTANCE]\n                    [--multiple-scattering] [--rmax DISTANCE] [--S02 FACTOR]\n                    [--energy-shift ENERGY] [--absorber ELEMENT]\n                    [--ignore-elements ELEMENTS] [--edge EDGE] [--skip SKIP]\n                    [--every EVERY]\n                    TRAJ [TRAJ ...]\n\n    positional arguments:\n      TRAJ                  trajectory file (POSCAR, con, xyz)\n\n    optional arguments:\n      -h, --help            show this help message and exit\n      --first-shell         a single scattering calculation that uses an\n                            automatically calculated reference path (default:\n                            True)\n      --neighbor-cutoff DISTANCE\n                            1st neighbor cutoff distance (default: 3.4)\n      --multiple-scattering\n      --rmax DISTANCE       maximum scattering half-path length\n      --S02 FACTOR          amplitude reduction factor\n      --energy-shift ENERGY\n                            energy shift to apply in eV\n      --absorber ELEMENT    atomic symbol of the xray absorber\n      --ignore-elements ELEMENTS\n                            comma delimited list of elements to ignore in the\n                            scattering calculation\n      --edge EDGE           one of K, L1, L2, L3\n      --skip SKIP           number of frames to skip at the beginning\n      --every EVERY         number of frames to between each step",
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        "license": "LICENSE.txt",
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        "name": "expectra",
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        "summary": "Code for simulating EXAFS calculations from molecular dynamics trajectories or normal modes using FEFF",
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