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adjust loops for reading radius #117

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Merged
lmiq merged 2 commits into from
Jan 27, 2026
Merged

adjust loops for reading radius #117

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f30cea6
adjust loops for reading radius
lmiq Jan 27, 2026
8540d3c
update changelog
lmiq Jan 27, 2026
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1 change: 1 addition & 0 deletions CHANGELOG.md
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Original file line number Diff line number Diff line change
Expand Up @@ -12,6 +12,7 @@ packmol changelog

Version 21.2.1-DEV
--------------
- ![INFO][badge-info] Avoid looping above `maxkeywords` in input file reading of radii.

Version 21.2.0
--------------
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12 changes: 4 additions & 8 deletions app/packmol.f90
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Expand Up @@ -417,8 +417,7 @@ program packmol
stop exit_code_input_error
end if
ival = 2
do
if (ival > maxkeywords) exit
do while(ival <= maxkeywords)
read(keyword(iline_atoms,ival),*,iostat=ioerr) iat
if ( ioerr /= 0 ) exit
if ( iat > natoms(itype) ) then
Expand All @@ -440,8 +439,7 @@ program packmol
stop exit_code_input_error
end if
ival = 2
do
if (ival > maxkeywords) exit
do while(ival <= maxkeywords)
read(keyword(iline_atoms,ival),*,iostat=ioerr) iat
if ( ioerr /= 0 ) exit
if ( iat > natoms(itype) ) then
Expand All @@ -463,8 +461,7 @@ program packmol
stop exit_code_input_error
end if
ival = 2
do
if (ival > maxkeywords) exit
do while(ival <= maxkeywords)
read(keyword(iline_atoms,ival),*,iostat=ioerr) iat
if ( ioerr /= 0 ) exit
if ( iat > natoms(itype) ) then
Expand All @@ -487,8 +484,7 @@ program packmol
stop exit_code_input_error
end if
ival = 2
do
if (ival > maxkeywords) exit
do while(ival <= maxkeywords)
read(keyword(iline_atoms,ival),*,iostat=ioerr) iat
if ( ioerr /= 0 ) exit
if ( iat > natoms(itype) ) then
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