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Change pdb no H error to warning. (grimme-lab#910)
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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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MtoLStoN authored and gorges97 committed Mar 27, 2024
1 parent 1f85e43 commit f2babc7
Showing 1 changed file with 2 additions and 3 deletions.
5 changes: 2 additions & 3 deletions src/io/reader.f90
Original file line number Diff line number Diff line change
Expand Up @@ -86,9 +86,8 @@ subroutine readMolecule(env, mol, unit, ftype)

if (allocated(struc%pdb)) then
if (.not.any(struc%num == 1)) then
call env%error("PDB structure without hydrogen atoms found, "//&
&"aborting due to incomplete input geometry", source)
return
call env%warning("PDB structure without hydrogen atoms found, "//&
&"this is most likely an incomplete geometry!", source)
end if
end if

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