CamCASP/Compilation

CamCASP => Compilation

Notes on compiling CamCASP

• Gfortran

There seem to be problems with gfortran versions earlier than 4.3. I think it is because the preprocessor is not automatically used (even if -cpp is used, because only with version 4.4 is this option recognised). It may be possible to get around this, but for now, I've found it easier to download my own copy of GCC 4.4.

GCC 4.4 will reside in its own directory. Do not install it in with the other GCC compilers as it is still under development. Because it will reside in a non-standard location, you need to set some environment scripts to get the compilation going. I use the following scripts.

1. gcc_4.4.env

#!/bin/bash

gcc44="tmp/gcc-trunk"
export LD_RUN_PATH=${HOME}/$gcc44/lib64
echo $LD_RUN_PATH
export LD_LIBRARY_PATH=${HOME}/$gcc44/lib64:$LD_LIBRARY_PATH
export PATH=${HOME}/$gcc44/bin:$PATH

2. makeall

#!/bin/bash
source ./gcc_4.4.env
echo $LD_RUN_PATH
echo $LD_LIBRARY_PATH
gfortran -v

mymake='make COMPILER=gfortran MACHINE=tati '

${mymake} clean

${mymake} all

exit

These are really simple scripts. After compilation (when makeall exits) the default GCC flags will be set. So your experimental version of GCC doesn't affect anything else.

• Compiling on Mac OS X

1. Install Fink and FinkCommander. See http://finkcommander.sourceforge.net.

2. Make sure you get the latest version of gfortran, from http://gcc.gnu.org/wiki/GFortranBinaries.

3. You need the full ATLAS lapack library.

4. The CamCASP programs should compile without any problems using the scripts above.

5. The Dalton compilation falls over with old versions of gfortran. More to follow.

6. Building SAPT is troublesome, because the SAPT bin directory contains a shell script called SAPT which gets confused under Mac OS X with the SAPT executable, called sapt. This can be worked around by renaming the SAPT script, e.g. as doSAPT, and commenting out the lines (around line 348) in Compall that change the first line of SAPT. (It doesn't need to be changed for Mac OS.) This must be done before attempting to run Compall. Line 329 of Compall also needs to be changed to provide for the gfortran option.