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MOLCAS manual:

Next: 8.3 Building MOLCAS Up: 8. Installation Previous: 8.1 Prerequisites


8.2 Configuring MOLCAS

Before you can build MOLCAS you have to configure it. Most common platforms have been setup by the MOLCAS team, so for serial installation with default settings for compiler and compiler flags configuration of MOLCAS can be done by run the configure script:

./configure

If MOLCAS is built in the first time, configure will suggest to run setup script, to analyse the system and to give some suggestions about the available compilers, flags, which are specific for parallel installation.

Setup can be run manually by a command:

./configure -setup

When configuration is finished, you should review the log file configure.log to see if everything is ok. There is no harm in running the configuration script even if it should fail, you simply rerun it with correct parameters.

If configuration step was not successful, you probably is missing some prerequisite software, or this software is located in unusual location on the disk. In the later case you might need to update your PATH, or use flag -path in configure.

MOLCAS supports out-of-source installation. If for some reason, you would like to install molcas under a separate tree, you can create a directory, and call configure with appropriate flags, e.g.

mkdir $HOME/molcas
cd $HOME/molcas
/sw/molcas_dist/configure -speed safe

The configuration step is described in details in the Molcas Programming guide.


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Next: 8.3 Building MOLCAS Up: 8. Installation Previous: 8.1 Prerequisites