Basic installation

General

Dalton is configured using CMake, typically via the setup script, and subsequently compiled using make or gmake. The setup script is a useful front-end to CMake. You need Python to run setup.

Basics

To see all options, run:

$ ./setup --help

The setup script does nothing else than creating the directory “build” and calling CMake with appropriate environment variables and flags. In a typical installation we first configure with setup and then compile with make:

$ ./setup [--flags]
$ cd build
$ make

By default CMake builds out of source. This means that all object files and the final binary are generated outside of the source directory. Typically the build directory is called “build”, but you can change the name of the build directory (e.g. “build_gfortran”):

$ ./setup [--flags] build_gfortran
$ cd build_gfortran
$ make

You can compile the code using all available several cores:

$ make -j

Typical examples

In order to get familiar with the configuration setup, let us demonstrate some typical configuration scenarios.

Configure for parallel compilation using MPI (make sure to properly export MPI paths):

$ ./setup --fc=mpif90 --cc=mpicc --cxx=mpicxx

There is a shortcut for it:

$ ./setup --mpi

Configure for parallel compilation using Intel MPI:

$ ./setup --fc=mpiifort --cc=mpiicc --cxx=mpiicpc

Configure for sequential compilation using ifort/icc/icpc and link against parallel mkl:

$ ./setup --fc=ifort --cc=icc --cxx=icpc --mkl=parallel

Configure for sequential compilation using gfortran/gcc/g++:

$ ./setup --fc=gfortran --cc=gcc --cxx=g++

Parallel compilation on a Cray:

./setup --fc=ftn --cc=cc --cxx=CC --cray --mpi

Parallel compilation on a SGI using Intel compilers and MPT:

./setup --fc=ifort --cc=icc --cxx=icpc --sgi-mpt

You get the idea. The configuration is usually good at detecting math libraries automatically, provided you export the proper environment variable MATH_ROOT, see Linking to math libraries.

What to do if CMake is not available or too old?

If it is your machine and you have an Ubuntu or Debian-based distribution:

$ sudo apt-get install cmake

On Fedora:

$ sudo yum install cmake

Similar mechanisms exist for other distributions or operating systems. Please consult Google.

If it is a cluster, please ask the Administrator to install/upgrade CMake.

If it is a cluster, but you prefer to install it yourself (it is easy):

  1. Download the latest pre-compiled tarball from http://www.cmake.org/download/
  2. Extract the downloaded tarball
  3. Set correct PATH variable