A..3.9 Installing the program for production

Although the program can be used in situ, it is usually convenient to copy only those files needed at run time into appropriate installation directories as specified at configuration time (see section A.3.3) and stored in the file CONFIG. To install the program in this way, do

make install

The complete source tree can then be archived and deleted. If multiple Linux executables have been generated (see section A.3.4), they can be installed using

make MPPLIB=libname ARCH=procname install

into the same INSTBIN and INSTLIB directories (but note that the INSTLIB directories must be distinct for i4 and i8 versions). The overall effect of this is to create in the INSTBIN directory an executable command file of the form name_arch_mpplib, where name is one of molpros, molprop, corresponding to serial or parallel execution. If the file INSTBIN/name does not already exist, or if the variable DEFAULT is set during make install (i.e., make DEFAULT=1 install), then a symbolic link is made to INSTBIN/name. Furthermore, If the file INSTBIN/molpro does not already exist, or if the variable DEFAULT is set to molpro during make install then a symbolic link is made from INSTBIN/name to INSTBIN/molpro. The overall effect of this cascade of links is to provide, in the normal case, the commands molpro and one or both of molpros (serial) and molprop (parallel) for normal use, with the long names remaining available for explicit selection of particular variants. As with the uninstalled program, the environment variable MOLPRO_RCFILE can be used to override the choice of configuration file.

For normal single-variant installations, none of the above has to be worried about, and the molpro command will be available from directory INSTLIB.

During the install process the key from $HOME/.molpro/token is copied to INSTLIB/.token so that the key will work for all users of the installed version.

When the program has been verified and/or installed, the command make clean can be used to remove compilation logs. make veryclean will remove all binary and object files, retaining only those files included in the original distribution; it is usually recommended that this is not done, as it implies that to apply future updates and bug fixes, the whole program will have to be recompiled.