Python Script to read, edit, modify and visualize and file conversion for VASP and Gaussian input and output!
This is actively developing version. Current version is very first trial.
- pip install -e git+git://github.com/MAJabed/ReadGV.git
- With pip
pip install readgv
python -m readgv [-job] [vasp2gaus/gaus2poscar/read_bands**] [--file input file] [--fout output file] [--ftype xyz/gaus (gaussian input file)] [--select boolean] [--direct boolean]
-
-job
option to select task to execute, currently available taskvasp2gaus
orvasp2com
: Convert poscar or Contcar file to xyz or gaussian input file formatgaus2poscar
orgaus2vasp
: Convert gaussian input file to VASP POSCAR file format. Periodic cell (Tv) should be given in the .com file.read_bands
: Read selected or all bands from OUTCAR and write in a file, print or plot (follow--plot
)get_geom
: Write or print molecular dynamic trajectory from the OUTCAR filesabs_gaus
: Read Gaussian TDDFT output file, Dress excited energies using Gaussian fucntion to plot absorption spectra
-
--file
: The input file name -
--fout
: The output file name -
--ftype
: Output file format,xyz
orgaus
(gaussian input file) -
--select
:Boolean
, select coordinates in POSCAR file -
--direct
:Boolean
, direct or cartesian coordinates in POSCAR file format -
--bands
: No of bands to read, default 100 -
--frames
: MD frames to read, last framefinal
, initial frameinitial
, allall
, last n frames-n
, first n framen
-
--nthkpoint
: integar, read outcar data of nth Kpoints -
--coord
: output coordinates in Cartesiancart
or fractionalfrac
-
--plot
: Plot output of-job
, special arguments:dos_all
to plot DOS of all frames in waterfall graphs (This function may not produce the best figure in come cases) -
--shiftfermi
: Band energies shift by Fermi energy -
--xlim
: X-axis limit, input type: list -lower upper
-
--sigma
: float, linewidth for Gaussian dressing, default 0.1 eV -
--theta
: Rotation of X-axis for 3D view of waterfall graph, degree unit. -
--gamma
: Rotation of Z axis for 3D view of waterfall graph, degree unit. -
--alpha
: Adjust the transparency of a matplotlib graph plot[0-1]
-
--unit
: Unit of a calculation, eg.eV
ornm
in absorption spectra calculations -
--figsize
: Matplotlib graph figure size, default(7,5)
ReadGV is freely available under an MIT License