jobsubmitG16 0.1.1

A python program for bulk job submission in NDSU CCAST Prime HPC cluster

ReadGV

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.

Installation

• pip install -e git+git://github.com/MAJabed/ReadGV.git
• With pip pip install readgv

Running 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 task

  • vasp2gaus or vasp2com : Convert poscar or Contcar file to xyz or gaussian input file format
  • gaus2poscar or gaus2vasp : 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 files
  • abs_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 or gaus (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 frame final, initial frame initial, all all, last n frames -n, first n frame n

• --nthkpoint : integar, read outcar data of nth Kpoints

• --coord : output coordinates in Cartesian cart or fractional frac

• --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 or nm in absorption spectra calculations

• --figsize: Matplotlib graph figure size, default (7,5)

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Disclaimer:

It is an incomplete package, still under development.

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License:

ReadGV is freely available under an MIT License