Mr. Glenn Johnson reported that science/mpqc is broken. I fixed this problem with some enhancements. 1. using math/atlas(added lapack, blas flags for other choices of lapack, blas package) It improves the performance for few percent. 2. override CFLAGS, FFLAGS for C++, C, FORTRAN compiler 3. override CC, F77, C++ for other choices of C++, C, FORTRAN compiler 4. support for parallel computing using MPI. I prepared new port, named scinece/mpqc-mpich, it is also included in shar form. MPQC means, massively parallel quantum computing, so support for it, is mandatory!! I confirmed this port really works. I also did work for net/mpich to remove "BROKEN". See http://www.freebsd.org/cgi/cvsweb.cgi/ports/net/mpich/ 5. since mpich is not thread safe, I get away thread options from Makefile. And with current Makefile, mpqc do not find thread library. 6. The maintainer is not actively working. If it is possible I would like to be a mainiainer for it. I have some ideas which enhance the mpqc port. How-To-Repeat: In file included from ../../../../../src/lib/chemistry/qc/basis/petite.h:37, from integral.cc:35: ./../../../../src/lib/util/misc/scint.h:130: #error defaults not correct; you must hand modify scint.h gmake[5]: *** [integral.o] Error 1 gmake[5]: Leaving directory `/usr/ports/science/mpqc/work/mpqc-2.1.1/src/lib/ch\ emistry/qc/basis' gmake[4]: *** [default] Error 1 gmake[4]: Leaving directory `/usr/ports/science/mpqc/work/mpqc-2.1.1/src/lib/chemistry/qc' gmake[3]: *** [default] Error 1 gmake[3]: Leaving directory `/usr/ports/science/mpqc/work/mpqc-2.1.1/src/lib/chemistry' gmake[2]: *** [default] Error 1 gmake[2]: Leaving directory `/usr/ports/science/mpqc/work/mpqc-2.1.1/src/lib' gmake[1]: *** [default] Error 1 gmake[1]: Leaving directory `/usr/ports/science/mpqc/work/mpqc-2.1.1/src' gmake: *** [default] Error 1 *** Error code 2 Stop in /usr/ports/science/mpqc.
State Changed From-To: open->closed committed, thanks