Summary

Bugs of task abinitio

Total bugs: 26

Open bugs: 24

Fixed bugs: 2

Links to other tasks

Tasks overview

Ab initio calculations 24 (360)

Cheminformatics 9 (57)

Crystallography 4 (42)

Molecular modelling 23 (204)

Molecular mechanics 19 (216)

Polymer editors and mass spectrometry 3 (30)

Semi empirical calculations 3 (48)

Chemical formula/structure editors 7 (30)

3d visualization 41 (384)

Legend

Severity	Dependent	Suggested
critical	0	0
grave	0	0
serious	6	0
important	5	0
normal	11	0
minor	2	0
wishlist	0	0

Summary bugs page of task Ab initio calculations

Immediately looking into bugs of the dependencies of this task is advised (360)^*

Open bugs in dependent packages

6 serious, 5 important, 11 normal, 2 minor

abinit (1) Homepage: http://www.abinit.org/ Vcs Debichem Team
762914	abinit-data is not a documentation package, but shows up in that category
aces3 (3) Homepage: http://www.qtp.ufl.edu/ACES Vcs Debichem Team
768999	aces3: FTBFS on arm64	help
794782	aces3: hides compiler output
794783	aces3: ftbfs on mipsel	sid, stretch
cp2k (1) Homepage: http://www.cp2k.org Vcs Debichem Team
777822	cp2k: ftbfs with GCC-5	sid, stretch
elkcode (1) Homepage: http://elk.sourceforge.net Vcs Debichem Team
777840	elkcode: ftbfs with GCC-5	sid, stretch
ergo (2) Homepage: http://ergoscf.org/ Vcs Debichem Team
775362	ergo: FTBFS when higly parallelized: test suite fails+hangs
793234	ergo: change of type in system_error might break with GCC-5	sid, stretch
espresso (2) Homepage: http://www.quantum-espresso.org/ Vcs Debichem Team
772361	quantum-espresso-data: bashism in /bin/sh script
777843	espresso: ftbfs with GCC-5	sid, stretch
mpqc (3) Homepage: http://www.mpqc.org Vcs Debichem Team
193616	mpqc has many missing libs in the linkages	upstream
725486	mpqc: Aborts with SIGABRT if executed without further arguments
744635	mpqc: run dh-autoreconf to update config.{sub,guess} and {libtool,aclocal}.m4
nwchem (4) Homepage: http://www.nwchem-sw.org Vcs Debichem Team
715574	nwchem: test case cosmo_h3co_ecp crashes on mipsel
722511	FTBFS: maximum path length limited to 65 chars
778030	nwchem: ftbfs with GCC-5	sid, stretch
790628	FTBFS: No rule to make target ... /LINUX64/libnwdft.a(rt_tddft_input.o)	sid, stretch
psi4 (1) Homepage: http://www.psicode.org/ Vcs Debichem Team
793276	psi4: change of type in system_error might break with GCC-5	sid, stretch
psicode (6) Homepage: http://www.psicode.org/ Vcs Debichem Team
641474	psi3 fails using basis sets cc-pVNZ with N > 5	confirmed, moreinfo, wontfix
715813	[Mayhem] Bug report on psi3: detcasman crashes with exit status 139
716153	[Mayhem] Bug report on psi3: psiclean crashes with exit status 139
716216	[Mayhem] Bug report on psi3: nonbonded crashes with exit status 139
716393	[Mayhem] Bug report on psi3: tocprint crashes with exit status 139
716535	[Mayhem] Bug report on psi3: oeprop crashes with exit status 139

Open bugs in suggested packages

Done bugs

mpqc (2) Homepage: http://www.mpqc.org Vcs Debichem Team
789049	mpqc: please make the build reproducible	patch
791208	mpqc: library transition may be needed when GCC 5 is the default	confirmed, sid, stretch

^*To estimate the overall status of the packages in the dependencies of a metapackage a weighted severity is calculated. Done bugs are ignored and bugs in dependent and recommended packages are weighted by factor three compared to suggested packages. Release critical bugs have a much larger weight than important, while the contribution of normal bugs is even smaller and minor bugs have a very small weight. Wishlist bugs are ignored in this calculation. The resulting sum is compared to some boundaries to find a verbal form. The actual numbers need some adjustment to make real sense - this evaluation method is in testing phase.
The severities of bugs are weighted as follows:

critical	10
grave	10
serious	10
important	5
normal	3
minor	1
wishlist	0