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ohearnk
changed the title
locating blocks in input file improved. Tabs are now accounted for in…
Input files do not correctly parse all types of whitespace characters
Mar 5, 2025
ohearnk
changed the title
Input files do not correctly parse all types of whitespace characters
All types of whitespace characters are not correctly parsed in input files
Mar 5, 2025
To summarize, it was discovered by @vtripath65 and @agoetz that tab characters are present and not correctly parsed in the following inputs for gradient tests:
test/grad_naip_meoh_libxc_pbeh_def2svp.in
test/grad_naip_meoh_libxc_pbeh_sto3g.in
test/grad_ncnaip_b3lyp_631gss.in
test/grad_ncnaip_b3lyp_sto3g.in
test/grad_rpsb_meoh_rhf_321g.in
test/grad_rpsb_meoh_rhf_sto3g.in
This mistake leads to the number of number of external point charges being incorrect, which also leads to issues with point charge gradients (which were being computed for non-existent point charges).
This also is the underlying bug which is causing the gradient test failures in #403.
Lastly, note it is likely advisable to replace the routines in src/subs with more modern and widely tested alternatives in order to avoid future issues like this one. The community-driven Fortran standard library project might be a good choice if it covers all the routines used in QUICK.
ohearnk
changed the title
All types of whitespace characters are not correctly parsed in input files
All types of whitespace characters used for delineation are not correctly parsed in input files
Mar 5, 2025
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When locating blocks in put file, previously a tab was not being considered as a space.
Now, if a line contains only tabs and/or spaces its considered an empty line.
The issues in the test set related to external charges with a tab at the end of the file as a newline is now fixed.