auto_phase_diagram

Automatic analysis and plot surface phase diagram from DFT calculation.

Pre-request

• python >=2.7, not test for python < 2.7
• numpy
• pandas (data analysis)
• xlrt, xlwt (handle excel file)

Optional

• veusz (for plot images)
• xvfb (simulate X environment)
• xvfbwrapper (python wrapper for xvfb)

Most of them can install by apt (Debian-based) and pip

Usage

1. Put all required data into an excel file, name as e.g. input.xlsx
2. run "python auto_phase_diagram.py input.xlsx [--probability threshold]". --probability is optional, where threshold is float and means the minimum ratio for an exist phase.

• Note: input.xlsx should has xls or xlsx postfix

Output

1. G_result.xlsx
2. *.dat or *.csv
3. *.vsz
4. *.jpg, if you have veusz and xvfb installed