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Installation

The general outline for installing the CCA/Chemistry components is:

install cca tools environment
install cca-chem-generic
install GAMESS/MPQC/NWChem/TAO
install cca-chem-apps (for validation and geometry optimization support)

The cca-chem-generic package has been developed and tested under the Linux operating system on x86 and x86_64 architectures. The code is known to compile with recent versions of gcc.

Requirements

cca tools : the cca-tools "sumo tarball" is currently supported, though users may individually install the included packages (babel, cca-spec-babel, ccaffeine). Visit www.cca-forum.org for more information.
- Only Babel C/C++ is required by this package, other packages likely impose additional requirements.
- Source code generated with Babel version 1.0.2 is distibuted with this package, see below for instructions on using a different Babel version.
- MPI is not used by this package, other packages may require ccaffeine be configured properly in order to utilize MPI.
GNU gmake: GNU specific extensions to make are used extensively.

You can build the components in the source code directory or you can make a companion directory which will be used to hold all of the files generated by the compilation. You may name this directory anything you want. Typically, this directory is named to indicate the architecture (e.g. cca-chem-generic.i686-linux) and will be referred to as the target directory below.

Many important configuration options are obtained from Ccaffeine and Babel, making it critical that these packages are properly configured. Configuration should be straightforward as long as the ccafe-config script is found in the users path. Otherwise, use the --with-ccafe-config configuration option to specify the full path to the script.

In the target directory execute the configure command which is located in the cca-chem-generic source directory. Use the absolute pathname to the configure script. This command should build a hierarchy of target directories and the necessary makefiles. Do a configure --help to see a list of options. Options are specified with an equals sign, as in configure --prefix=/usr/local. Some options, such as all the enable and disable options, do not require an argument.

Error checking by the configure script is limited primarily to checks for the existence of needed config scripts and a check for the supported Babel version, please examine the CCA Tools Configuration section of the configure output to ensure a sensible configuration.

Useful options to configure include:

--prefix: Specifies the installation directory. The default is /usr/local.
--with-ccafe-config: Specifies the path to the ccafe-config script.
--enable-ignore-babel-version: Skips babel version check.

Compilation and Installation

If configure detects the identical Babel version used to generate source code (no patches!), just run make; make install to build and install the code. As the runtime linker paths built into the libraries assume installation, installation is not optional. If an alternate Babel version is desired, the --enable-ignore-babel-version option must be given to configure, and make babel-src must be invoked from the top object directory to regenerate source code. Parallel compilation with make -j is supported.

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