A..3.1 Overview

There are usually four distinct stages in installing MOLPRO from source files:

Configuration

A shell script that allows specification of configuration options is run, and creates a configuration file that drives subsequent installation steps.

Compilation

The program is compiled and linked, and other miscellaneous utilities and files, including the default options file, are built. The essential resulting components are

1. The molpro executable, which is a small front-end that parses options, performs housekeeping functions, and starts the one or more processes that do computation.
2. The molpro.exe executable, which is the main back-end. For parallel computation, multiple copies of molpro.exe are started by a single instance of molpro using the appropriate system utility (e.g. mpirun, parallel, poe, etc.).
3. The molpro.rc file which contains default options for molpro (cf. section A.3.5).
4. The molproi.rc file which contains MOLPRO-script procedures.
5. Machine-ready basis-set, and other utility, libraries.

Validation

A suite of self-checking test jobs is run to provide assurance that the code as built will run correctly.

Installation

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 directories.