Bug 40631

Summary: Update port science/mpqc and new slave port science/mpqc-mpich
Product: Ports & Packages Reporter: chat95 <chat95>
Component: Individual Port(s)Assignee: freebsd-ports (Nobody) <ports>
Status: Closed FIXED    
Severity: Affects Only Me    
Priority: Normal    
Version: Latest   
Hardware: Any   
OS: Any   
Attachments:
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Description chat95 2002-07-15 23:50:01 UTC 
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.
Comment 1 Ying-Chieh Liao freebsd_committer freebsd_triage 2002-07-16 07:54:01 UTC 
State Changed
From-To: open->closed

committed, thanks