Hello,
We got this bug report from one a Debian user. I can reproduce it (I
guess, it is really not intended) and forward it to you.
Regards, Daniel
--- Begin Message ---
Package: ghemical
Version: 2.10-1
Severity: minor
If the quantum chemical setup is called the first time (Compute -->
Setup --> all QM), the Spin Multiplicity is set to 1, which is correct.
If the setup is called a second time, e.g. after geometry optimization, the
Spin Multiplicity has changed to three question marks.
-- System Information:
Debian Release: lenny/sid
APT prefers testing
APT policy: (990, 'testing'), (500, 'stable')
Architecture: i386 (i686)
Kernel: Linux 2.6.22-2-686 (SMP w/2 CPU cores)
Locale: LANG=C, LC_CTYPE=en_US (charmap=ISO-8859-1)
Shell: /bin/sh linked to /bin/bash
Versions of packages ghemical depends on:
ii atlas3-base [liblapack 3.6.0-20.6 Automatically Tuned Linear Algebra
ii freeglut3 2.4.0-5.2 OpenGL Utility Toolkit
ii lapack3 [liblapack.so. 3.0.20000531a-6.1 library of linear algebra routines
ii libatk1.0-0 1.20.0-1 The ATK accessibility toolkit
ii libc6 2.6.1-1+b1 GNU C Library: Shared libraries
ii libcairo2 1.4.10-1 The Cairo 2D vector graphics libra
ii libfontconfig1 2.4.2-1.2 generic font configuration library
ii libfreetype6 2.3.5-1+b1 FreeType 2 font engine, shared lib
ii libg2c0 1:3.4.6-6 Runtime library for GNU Fortran 77
ii libgcc1 1:4.2.1-4 GCC support library
ii libghemical0c2a 2.10-1 Molecular Modelling Library
ii libgl1-mesa-glx [libgl 7.0.1-2 A free implementation of the OpenG
ii libglade2-0 1:2.6.2-1 library to load .glade files at ru
ii libglib2.0-0 2.14.1-5 The GLib library of C routines
ii libglu1-mesa [libglu1] 7.0.1-2 The OpenGL utility library (GLU)
ii libgtk2.0-0 2.10.13-1 The GTK+ graphical user interface
ii libgtkglext1 1.0.6-2.1+b1 OpenGL Extension to GTK (shared li
ii libice6 2:1.0.4-1 X11 Inter-Client Exchange library
ii libmopac7-0 1.11-5 Semi-empirical Quantum Chemistry L
ii libopenbabel1 2.0.2-1 Convert and manipulate chemical da
ii libpango1.0-0 1.18.2-1 Layout and rendering of internatio
ii libpng12-0 1.2.15~beta5-3 PNG library - runtime
ii libsc7 2.3.1-1 The Scientific Computing Toolkit
ii libsm6 2:1.0.3-1+b1 X11 Session Management library
ii libstdc++6 4.2.1-4 The GNU Standard C++ Library v3
ii libx11-6 2:1.0.3-7 X11 client-side library
ii libxcursor1 1:1.1.9-1 X cursor management library
ii libxext6 1:1.0.3-2 X11 miscellaneous extension librar
ii libxfixes3 1:4.0.3-2 X11 miscellaneous 'fixes' extensio
ii libxi6 2:1.1.3-1 X11 Input extension library
ii libxinerama1 1:1.0.2-1 X11 Xinerama extension library
ii libxml2 2.6.30.dfsg-2 GNOME XML library
ii libxmu6 1:1.0.3-1 X11 miscellaneous utility library
ii libxrandr2 2:1.2.2-1 X11 RandR extension library
ii libxrender1 1:0.9.4-1 X Rendering Extension client libra
ii libxt6 1:1.0.5-3 X11 toolkit intrinsics library
ii mpqc 2.3.1-1 The Massively Parallel Quantum Che
ii refblas3 [libblas.so.3 1.2-8 Basic Linear Algebra Subroutines 3
ii zlib1g 1:1.2.3.3.dfsg-6 compression library - runtime
ghemical recommends no packages.
-- no debconf information
--- End Message ---
