End of the Input file

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
ssh77
Posts: 23
Joined: Fri May 22, 2020 6:00 pm

End of the Input file

Post by ssh77 » Fri May 22, 2020 8:01 pm

Hi,
I am a beginner and would like to know if the end part of the input file has any purpose?

The part that looks like this:
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% tbase3_1.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
#%% psp_files = 14si.pspnc
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description = Crystalline silicon: computation of the total energy
#%%<END TEST_INFO>



Is this just information or is it used to change the different parameters such as the name of the psp_files, max_nprocs etc.?

Thanks!

User avatar
gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: End of the Input file

Post by gmatteo » Thu Jul 02, 2020 2:47 am

This is the section used by our test suite to run the automatic tests, you can safely ignore it.
Actually, all the lines starting with `#` are ignored by the parser.

Locked