From Daniel Crawford (8/2/06):

(1) Create the directory in your working copy under psi3/tests.
                                                                                
(2) Copy the input.dat and output.ref files (as well as any other files
needed for checking the correctness of the calculation) into that
directory.
                                                                                
(3) Copy a Makefile.in from another test.  (They're all identical, so it
doesn't matter which one.)
                                                                                
(4) Edit psi3/tests/Makefile.in to add your subdirectory to the tests rule.
                                                                                
(5) Edit psi3/configure.ac to add your subdirectory to the list of subdirs
configure uses to generate Makefiles in the compilation directories.
                                                                                
(6) Depending on what information needs to be checked, you may also have to
edit psi3/tests/psitest.pl.  This is the main testing perl script, which
examines the input.dat file and determines what kinds of quantities have to
be compared.  There are individual perl functions for checking various
quantities.  For example, edit psitest.pl and search for
"compare_casscf_energy" and "seek_casscf".
                                                                                
Updating for automated preparation of the test:
                                                                                
(1) Run "autoconf" in your top-level psi3 directory.
                                                                                
(2) Go into your compilation directory and run "./config.status --recheck"
and then "config.status".  The first command re-runs your original
configure command, and the second regenerates all the Makefiles and other 
files from their .in counterparts.
                                                                                
(3) You should be able to go into the tests subdir of your compilation
directory and run your test case in its own directory with the "make"
command.

