Installation

The cca-chem-apps package has been developed under the Linux operating system on x86 architectures. At this time, other operating systems and architectures are not supported and the code is not expected to be portable. The code is known to compile with recent versions of gcc.

Required Packages

One or more component-enabled chemistry packages must be installed to provide any useful functionality.
- Massively Parallel Quantum Chemistry (MPQC), available from http://www.mpqc.org .
- NWChem, available from http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
GNU gmake: GNU specific extensions to make are used extensively.

Optional Packages

The Toolkit for Advanced Optimization (TAO), development branch (tao-devel): This provides the solver component required for geometry optimization. Contact tao-comments@mcs.anl.gov.
- TAO requires the PETSc package. It is available from http://www-unix.mcs.anl.gov/petsc/petsc-2/ .
Python, pyMPI, and pyQt are required to build the PyView GUI.
- Babel, cca-spec-babel, and Ccaffeine must be configured to support Python.
Perl: This is used to generate documentation and run validation tests.
Doxygen (version 1.3.7 or greater) and Graphviz (version 1.12 or greater): These are used to generate documentation.

Configuration

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-apps.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. Compiler and libtool configuration is obtained from Babel, while MPI configuration is obtained from Ccaffeine. Configuration should be straightforward as long as the cca-chem-config and sc-config scripts are found in the users path, and the NWCHEM_TOP, NWCHEM_TARGET, TAO_DIR, BOPT, and PETSC_ARCH environmental variables are properly defined in the user's environment. When building the PyView GUI, also ensure that pyMPI is in the user's path. If these conditions are met then the --with-* configuration options should not be needed, but may be used to override options determined from the user's environment. The enable and disable options allow the build to be adjusted to suit the needs of the user and the packages which are available.

In the target directory execute the configure command which is located in the cca-chem-apps 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 the enable and disable options, do not require an argument. Useful options to configure include:

--prefix: Specifies the installation directory. The default is /usr/local.
--enable-mpqc: Build the MPQC components. The default is yes.
--enable-nwchem: Build the NWChem components. The default is yes.
--enable-tao: Build the TAO components. The default is yes.
--enable-pyview: Build the Python GUI. The default is no.
--with-cca-chem-config: Specifies the cca-chem-generic config script.
--with-sc-config: Specifies the MPQC config script.
--with-nwchem-dir: Specifies the NWChem build directory (value of NWCHEM_TOP).
--with-nwchem-target: Specifies the NWCHEM_TARGET value for the NWChem build.
--with-tao-dir: Specifies the TAO build directory (value of TAO_DIR).
--with-tao-bopt: Specifies the BOPT value for the TAO build.
--with-petsc-arch: Specifies the PETSC_ARCH value for the TAO build.
--with-pyMPI: Path to the pyMPI executable.

Compilation and Installation

The enable/disable options handle customization of the makefiles. Assuming a proper configuration, just run "make; make install". As the runtime linker paths built into the libraries assume installation, installation is not optional

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