XPost: linux.debian.devel.release

This is a multi-part MIME message sent by reportbug.


Package: release.debian.org
Severity: normal
X-Debbugs-Cc: packmol@packages.debian.org
Control: affects -1 + src:packmol
User: release.debian.org@packages.debian.org
Usertags: unblock

Please unblock package packmol

[ Reason ]

Upstream made a minor release shortly before hard freeze.
It would be good for users to include it in trixie.

[ Impact ]

Makes one small bug fix:
- fix type output of iftype molecule in error message by @lmiq in #96

If not allowed in trixie, users will not have this fix.

[ Tests ]
packmol is tested at build time but does not have CI tests,
which is why this unblock request is needed.

[ Risks ]
packmol is a leaf package with no dependent packages.
Risk from the update is negligible.

[ Checklist ]
[. ] all changes are documented in the d/changelog
Identified as new upstream release.
[x ] I reviewed all changes and I approve them
[x ] attach debdiff against the package in testing

unblock packmol/1:21.0.2-1

diff -Nru packmol-21.0.1/app/packmol.f90 packmol-21.0.2/app/packmol.f90
--- packmol-21.0.1/app/packmol.f90 2025-03-31 19:21:30.000000000 +0200
+++ packmol-21.0.2/app/packmol.f90 2025-05-05 22:26:13.000000000 +0200
@@ -64,7 +64,7 @@
double precision :: fimp, fimprov
double precision, parameter :: pi=4.d0*datan(1.d0)

- real :: etime, tarray(2), time0
+ real :: etime, tarray(2), time0, time_writeout

character(len=strl) :: record, restart_from_temp, restart_to_temp
character(len=strl) :: xyzfile
@@ -92,6 +92,7 @@
! Start time computation

time0 = etime(tarray)
+ time_writeout = time0

! Reading input file

@@ -806,7 +807,7 @@
loop = loop + 1

! Moving bad molecules
- if(radscale == 1.d0 .and. fimp.le.10.d0) then
+ if(.not. disable_movebad .and. radscale == 1.d0 .and. fimp.le.10.d0) then
movebadprint = .true.
call movebad(n,x,fx,movebadprint)
flast = fx
@@ -900,20 +901,22 @@
write(*,dash3_line)

! If this is the best structure so far
- if(