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 shell script which launches thge main executable. In serial case one can directly run the main executable.
2. 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, parallel, etc.
3. 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.