DOSMaster

Program Name: DOSMaster
Author: Youngjun Park (yjpark29@postech.ac.kr)
Inspired by: Jaeseon Kim (CNMD)
Tested by: Changhun Kim (CNMD), Suyun Chae (CNMD)
Description: A smart, highly customizable DOS plotting tool designed for terminal environments.

Version 1.8.3 and above will be publicly released to all CNMD members.

Release History

Features

1. Add Atom DOS — Add the DOS of a desired atom to the plot.

2. DOS Projection — Project a specific DOS onto a desired orbital.

3. Sum DOS — Sum the contributions of selected DOS entries.

4. Divide DOS by Number of Atoms — Divide each DOS by the number of atoms that compose it, correctly handling DOS lines made of different numbers of atoms.

5. Average DOS — Average the contributions of selected DOS entries.

6. Remove DOS — Remove a specific DOS from the plot.

7. Plot only Positive/Negative Part — Display only the positive or negative region of the DOS plot.

8. Edit Graph Style — Customize the graph style to your preference.

   Index	Parameter	Description
   1	figuresize	Overall size of the figure (width × height)
   2	axis_label_fontsize	Font size of the x/y axis labels
   3	legend_fontsize	Font size of the legend text
   4	ticks_fontsize	Font size of the axis tick labels
   5	title_fontsize	Font size of the plot title
   6	legend_display	Toggle legend visibility on/off
   7	legend_name	Default legend label for each DOS entry
   8	legend_name_user	User-defined custom legend labels
   9	legend_location	Position of the legend within the plot
   10	bbox_to_anchor	Fine-tune legend position using anchor coordinates
   11	line_width	Line width of the plotted DOS curves
   12	xlim	x-axis range (energy range)
   13	ylim	y-axis range (DOS intensity range)
   14	positive_plot	Toggle display of the positive DOS region
   15	negative_plot	Toggle display of the negative DOS region
   16	save_filename	Output filename when saving the plot
   17	save_format	File format for saving (e.g. png, pdf, svg)
   18	save_dpi	Resolution (DPI) of the saved plot
   19	dos_color	Color of each DOS curve
   20	ylim_optimization	Enable automatic y-axis limit optimization
   21	shift_x_axis	Shift the x-axis by a fixed energy offset
   22	smearing	Apply Gaussian smearing to smooth the DOS curves

9. Axis Optimization — Automatically optimize the y-axis limits to fit the current DOS.

10. Import Global Custom Setting — Load your personal graph settings from the package folder.

11. Save Global Custom Setting — Save your personal graph settings to the package folder.

12. Import DOSMaster Plot — Load a previously saved DOSMaster plot from the current directory.

13. Save DOSMaster Plot — Save the current DOSMaster plot to the current directory.

14. Save Plot Script — Save the currently drawn DOS as CSV files and generate a Jupyter notebook (.ipynb) that reproduces the exact plot.

Installation

Install via PyPI

1. Installation

pip install dosmaster

2. Run DOSMaster

dosmaster

Install from Source

1. Copy the SSH key from your server:

   cat ~/.ssh/id_rsa.pub
   

2. Go to your GitHub account → Settings → SSH and GPG Keys → New SSH Key, then paste the copied key.
3. Clone the repository on your server:

   git clone git@github.com:pyj6767/DOSMaster.git
   

4. Requirements

pip install matplotlib numpy pandas ase colorama

5. Set Permissions

chmod 775 dosmaster

6. Run DOSMaster Navigate to the directory containing your DOS calculation results and run:

cd [your DOS calculation folder]
dosmaster

License

DOSMaster is released under the MIT License.