Search found 4 matches

by wildcat
23 Sep 2014, 15:51
Forum: Feature suggestions
Topic: Print transformed Cartesian coordinates by default.
Replies: 1
Views: 6323

Print transformed Cartesian coordinates by default.

At the very begging of execution Dalton centers an input molecule at center of mass and rotates it so principal axes of inertia are along coordinate axes. Obviously, these transformed coordinates are very important since all the calculations are then done in this transformed coordinate system. I'm t...
by wildcat
21 Apr 2014, 15:56
Forum: Installing Dalton
Topic: Error during Installation of DALTON 2013.2 on fedora
Replies: 10
Views: 13344

Re: Error during Installation of DALTON 2013.2 on fedora

Do you have /usr/bin/gcc and /usr/bin/g++? I see that you use /usr/bin/gfortran, so you could try and use these instead of /usr/lib/ccache/gcc and /usr/lib/ccache/g++. If I'm not mistaken, /usr/lib/ccache/gcc and /usr/lib/ccache/g++ are just symlinks to "ccache gcc" and "ccache g++" respectively, s...
by wildcat
17 Apr 2014, 10:13
Forum: Installing Dalton
Topic: Error during Installation of DALTON 2013.2 on fedora
Replies: 10
Views: 13344

Re: Error during Installation of DALTON 2013.2 on fedora

crayio.c should be compiled with gcc (C compiler), not with g++ (C++ compiler), because it is C source file, not C++. In addition to -- The C compiler identification is GNU 4.7.2 -- The CXX compiler identification is GNU 4.7.2 CMake should also output the actual command for each and every compiler b...
by wildcat
16 Apr 2014, 22:05
Forum: Installing Dalton
Topic: Error during Installation of DALTON 2013.2 on fedora
Replies: 10
Views: 13344

Re: Error during Installation of DALTON 2013.2 on fedora

If stdio.h is present, but compiler complains about implicit declaration of fflush, fprintf, etc., then your compiler setup is broken. First try to compile some simple C program like the following #include <stdio.h> int main(int argc, const char* argv[]) { printf("Hello, World!\n"); return 0; } If c...