Input file contents
Posted: 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
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