This project creates a library that will be able to read and write most of the atomic file formats. It also contains conversion software that allows you to convert the atomic easily to other formats. In a addition to that some mini apps are provided that calculate the fingerprint distance between multiple structures. The code for calculating the overlap matrix fingerprint was taken from Marco Krummenachers repository (https://github.com/KrumaKruma/Fingerprint).

The cif reader does not support the full cif standard yet. Nevertheless it should be able to read most of the files. It is designed to read cifs from materialsproject.org

Supported file formats:

• .ascii
• .in (FHI-AIMS)
• .xyz
• .cif
• .gen (DFTB)
• .qe (QUANTUM-ESPRESSO)
• .vasp POSCAR (vasp)

Installation: The library can be compiled with

mkdir build && cd build
cmake ..
make
make install # optional

You will now be able to convert files with "ascii2in file1.ascii new_file.in" etc.

If you have any questions or you want to contribute feel free to ask me.

Adding your reader/writer subroutines: place the subroutines that read files in dev/src/read and the ones that write files in dev/src/write. The make file will find them and include them in the library when the code is recompiled with make. Put transform programs in dev/src/transform. Once again the makefile will find them on it's own and compile and/or install them. The filename whithout the .f90 ending will be the name of the program.