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INSTALL.md

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Feff8L installation

Building and Installing Feff8L, aka feff85exafs:

Requirements

  • gfortran v 4.9 or higher and an accompanying gcc compiler.
  • Python, version 3.6 or higher.

Download source code

Download the tarball (or zip ball) for this project, and unpack onto your computer, or use git clone on the master branch of this repository to pull onto your computer. You may be able to use one of the following commands (you do not need all of them!):

usig wget:

    wget  https://github.com/xraypy/feff85exafs/archive/0.2.tar.gz
    tar xvf 0.2.tar.gz
    cd feff85exafs-0.2

using curl:

    curl -L https://github.com/xraypy/feff85exafs/archive/0.2.tar.gz
    tar xvf 0.2.tar.gz
    cd feff85exafs-0.2

using git:

     git clone https://github.com/xraypy/feff85exafs.git
     cd feff85exafs

Build and install

It should be possible to build feff8l with

    make install

By default, this will place the executables in the local_install folder in the feff85exafs folder. You should be able to install these elsewhere simply by copying them to your favorite location of binaries, perhaps with

    sudo cp -pr local_install/bin/* /usr/local/bin/.
    sudo cp -pr local_install/lib/* /usr/local/lib/.
    sudo cp -pr local_install/include/* /usr/local/include/.

On Unix systems (including MacOS), you can change the installation location with

    ./configure --prefix=/usr/local

or you can edit the first few lines of the Makefile (in this directory) which will read

    export PREFIX =  ${CURDIR}/local_install

which you can change to something like

    export PREFIX  = /usr/local

or somewhere else you would like to install to. The executables will go in the bin/ folder below this main install location.

For further details on compiling Feff8l and using json-fortran, see src/README.md.

Testing

Testing requires Python3.7 or higher, Larch and the Python module chevron. These can be installed with

    pip install xraylarch chevron

To run the tests, do:

   make test

For more example programs using the fortran entry point to the stand-alone F_eff calculations or programs using the C wrapper see the wrappers/ directory. There you will also find language bindings to the C wrapper, including python and perl.

Running Feff8L

With feff8l so that it is in your path, you can create a folder and place a feff.inp folder in that folder, and then run the feff8l python script on that directory:

      mkdir FeffTest
      cp SomeFeff8.inp FeffTest/.
      feff8l  FeffTest/.

feff8l is a Python 2 script that runs all (or selected) modules of Feff85L in order: feff8l_rdinp feff8l_pot feff8l_xsph feff8l_pathfinder feff8l_genfmt feff8l_ff2x

After running the feff8l script, the directory FeffTest should contain the Feff8L output files. Since they have generic names, it is recommended that you copy them into a sensibly named subdirectory in your EXAFS Project Directoy.

To understand the feff.inp file, have a look at feff6l_doc.txt or feff8.tex in the directory feff85exafs/doc/ .