Plot DPMD Test Data

Nowadays, I found that many studies for the simulations of interfaces use DeePMD-kit. In the end, users will need to test the accuracy of the machine learning potentials. Here, I implemented a simple script to plot the results of the tests.

Assume users have had two dptest files from DeePMD-kit, called dptest.e.out and dptest.f.out. Now we import the plot function from ECToolkits

from ectoolkits.plots.dpmd import plot_dptest

e_file = "./dptest.e.out"
f_file = "./dptest.f.out"
save_png = "dptest.png"

plot_dptest(e_file=e_file, f_file=f_file, save_name=save_png)

With the above codes, users can get the plot of the test results.