captainchemist / rails_vasp Goto Github PK

This Rails Webapp is designed to allow easy viewing of density of state calculations that have been run with VASP an imported into a database.

Please see a demo of this app here:

www.stephenjensen.me/names

In that demo, I disabled adding and editing new calculations and added bootstrap layout, but it is basically the same.

• /names/ -> a listing of all calculations which you can click on and see saved DOS

• /names/:id -> Density of state calculations displayed with D3 that you can selectively display the orbitals you want

• Focus and context brushing to zoom into a particular area of the plot you are interested in and set the Y max with a slider to the height you want.

• Added color picking for all orbital types

• You can now see the atoms in the calculation itself using GLmol viewer

• Provide a method on the /names page to select several calculations and corresponding orbitals. Each calculation would have a separate plot and the orbitals would all overlay in that plot. D3 would know how many calculations you wanted to display and confine all plots to the same div in the browser.

• Convert atom numbers into the atom type ex: “64”,“43”,“24” -> S$_{3}$ (In the coords database, if you search for a calculation ID and atom number it will return the atom type so this should be straightforward to add in the future)

• New calculations page for specifying the calculation number, name, and desired orbital clustering which would get entered into the database, and then run the corresponding python script to populate all the data.

The scripts will extract density of states data from the output of a VASP Density Functional Theory Calculation and insert them into a local postgresql database. On the server with your density of state calculations, call pull_dos_calculation.py with the calculation number, and the script will go into the folder where Materials Design stores the VASP outputs, and then find the calculation number and pull the DOS data out of the DOSCAR and POSCAR data files and then insert it into the database.

Calculations can then be visualized and edited in the rails webapp.