Toolbox is some place where I will put some scripts and/or some small programs for use with theoretical chemistry softwares. I keep them here, before using them somewhere else.
License is GPLv3 by default see here
1/ Select or create a make.xxx in the arch folder.
2/ replace the line that says include arch/make.gcc.linux with your make.xxx file:
include arch/make.xxx
3/ type:
make all
In the main directory (where the Makefile file is).
There is no installation target yet, just copy the files where you can execute it. Here are the following programs and script:
disp_vibr.bash: create a xsf file with the animation of each vibration modes from a VASP calculation.
get_lvl.bash: display some interesting level information for each k-point of a VASP calculation.
uspex_chem: read USPEX Individuals file and plot a convex hull, using external reference in a small file, chem.in if available.
pdos: read VASP DOSCAR and sum over selected atom and projected dos.
To build no bash programs, just make all or replace all by the program name.
A debug target is available for developing purpose.
Using make debug will automatically turn the development mode.
A GLIB target is also available (with its debug target) for portability.
Use make glib for the former and make dglib for the latter.
v0.0.2 almost initial version. Nothing to see there.
- Initial pre-release
- Get a workable v0.1.0
- Prepare a v1.0.0
- Stop making lists.
-- OVHPA (2019)