There are usually four distinct stages in installing MOLPRO from
- A shell script that allows specification of configuration options is
run, and creates a configuration file that drives subsequent
- The program is compiled and linked, and other miscellaneous utilities
and files, including the default options file, are built.
The essential resulting components are
- The molpro shell script which launches the main executable.
In serial case one can directly run the main executable.
- The molpro.exe executable, which is the main program. For
parallel computation, multiple copies of molpro.exe are
started by a single instance of molpro shell script using the
appropriate system utility, e.g. mpirun.
- Machine-ready basis-set, and other utility, libraries.
- A suite of self-checking test jobs is run to provide assurance that
the code as built will run correctly.
- The program can be run directly from the source tree in which it is
built, but it is usually recommended to run the procedure that
installs the essential components in standard system