Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and analysis.

There are multiple ways to carry out VASP calculations. Contrary to the Pythonic scheme the famous ASE uses , this project does things in an old-fashioned way, providing a collection of scripts, written in Bash, and accompanying them with scripts written in Python, in the same directory, with careful use of file names and input arguments, and letting users add this single directory into their PATH environmental variable to have direct access. The scripts will be used as executables. This approach is less comprehensive than the one ASE uses, but it is more file- and directory-wise convenient thanks to the fact that Bash is a shell scripting language. Standalone Python scripts (with capitalized first letter) can be imported in an Python interpreter. The plotting Python scripts (Plot***.py) can be imported and used to adjust the Matplotlib figures.

These can also be used alone, just type SCRIPT.py -h in the terminal you will get help. Additionally, they can be readily imported and played with in a Python interpreter.

• PlotTDOS.py - to plot total density of states, spin states are supported (above or below x axis)
• PlotLDOS.py - to plot local projected density of states of two ions (above or below x axis), spin states are supported (in different files)
• PlotBS.py - to plot the band structure along certain chosen points in the 1st BZ
• PlotCOHP.py - to plot the pCOHP from LOBSTER runs
• StrainApplier.py - to add strain to the cell lattice vectors in POSCAR for a series of runs, determining the value of a combination of elastic constants
• IonsRotator.py - to rotate ions in selected lines in POSCAR at a certain point, around a certain axis, to a certain angle

• CellInfo.sh [rwigs] - to show the important info from OUTCAR. With the optional rwigs, displays the RWIGS values for different species to 100 % fill the cell
• DelFiles.sh [DIRECTORY] - to delete the output files, default to current directory
• SwapFileNames.sh A B - to exchange the names of two files A and B
• M [DIRECTORY] - to submit the job in a specified directory or default to the current directory
• D [N] - to cancel the submitted N job, or default to 1 without argument

• Prepare.sh DIRECTORY - a fast way to create a directory with necessary input files
• SequenceTest.sh TEST_TYPE [OPTIONS] - to create a series of runs, performing a routine test
• SequenceDisp.sh TEST_TYPE - to do the post-analysis of a series of runs described above and determine physical quantities
• Elastic.sh TEST_TYPE CRYST_SYS [OPTIONS] - to do a full set of independent elastic constant determination runs
• Electronic.sh TEST_TYPE [OPTIONS] - to carry out electronic-related runs
• BatchElements.sh [OPTIONS] 'COMMANDS' - a wrapper script to execute the above routines and almost random Bash code for multiple species

These are used by Bash scripts and better left unvisited.

• _qsub_replacer.sh - to do some replacement to the job submission file so that it corresponds to the right working directory. Machine dependent
• _sequence_fit_plot.py - to perform different fitting techniques, including Birch-Murnaghan equation of state and polynomial
• _elastic_solver.py - to solve the independent elastic constants from the same number of combination runs with linear algebra
• _cell_info_solver.py - to obtain the RWIGS values for different species to 100 % fill the cell

HAVEN'T FINALIZED YET