patrickmelix / ORCA-pyPDOS

Partial density-of-states plotter for ORCA written in python

ORCA-pyPDOS

Partial density-of-states (PDOS) plotter for ORCA (https://orcaforum.cec.mpg.de/) written in python

I. ABOUT II. REQUIREMENTS III. FEATURES IV. FEATURES NOT IMPLEMENTED YET (IN TODO LIST). V. KNOWN BUGS

I. ABOUT This python script plots partial density-of-states from ORCA log file. AUTHOR: Dr. Evgeny V. Tikhonov, Moscow State University, Physics department, email: [e-mail]

II. REQUIREMENTS

1. ORCA job needs to be completed with keyword %output print [p_mos] 1 end
2. Python packages required: matplotlib, numpy, scipy, argparse

III. FEATURES

1. Plotting PDOS for each sort of atom
2. Plotting PDOS for every single atom
3. Plotting PDOS for list of chosen atoms
4. Plotting total DOS

IV. FEATURES NOT IMPLEMENTED YET (IN TODO LIST).

1. Interactive and not-interactive mode

V. KNOWN BUGS

(#001) For lines where there is no space between columns, like: 3H 2s -3.975631 0.012837 -2.950634 -0.009080-16.567733 -6.648447 parser fails to split line correctly FIXED