Input file contents

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

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

Input file contents

Post by ssh77 » Thu May 28, 2020 2:13 pm

Hi,
as a new user of Abinit I am trying to go through the tutorials and I am wondering what the last part of the input file is 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 =
#%% tbase1_1.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
#%% psp_files = 01h.pspgth
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description = H2 molecule in a big box
#%%<END TEST_INFO>


Is this just information or does one have to modify this part depending on the changes made in the input file?
Especially the "files to test" and the "psp_files" can change in the files file and the folder.
Does Abinit use this information to know what psp files to look for?
Does one have to provide this information to any new input file or is it created automatically once the file is run?

What does the pickle database with runtests.py mean? is it to test if the input file works after changing these lines?

Thanks in advance!
ssh77

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Input file contents

Post by ebousquet » Thu Jun 04, 2020 3:58 pm

Dear ssh77,
These extra lines are for internal automatic tests of Abinit, you can disregard them.
Best wishes,
Eric

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