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Installing Octopus with Autotools

Downloading

Download the latest Octopus version here: Octopus 15.1 .

If you have a different system from those mentioned above or you want to compile Octopus you need to get the source code file (.tar.gz file) and follow the compilation instructions below.

Make sure you download the correct tar-ball, depending on whether you want to use CMake (recommended) or Autotools

Building with Autotools

This page assumes, that the required are already installed on your system, either as system libraries, or as available modules. In case some library is missing, you can find information on this page.

Quick instructions

For the impatient, here is the quick-start:

$ tar xzf octopus-15.tar.gz
$ cd octopus-15
$ ./configure --prefix=<INSTALLATION_DIR>

$ make
$ make install

This will probably not work, so before giving up, just read the following paragraphs.

Long instructions

The code is written in standard Fortran 2008, with some routines written in C (and in bison, if we count the input parser). To build it you will need both a C compiler (gcc works just fine and it is available for almost every piece of silicon), and a Fortran 2008 compiler.

Requirements

Besides the compiler, you will also need:

Optional libraries

There are also some optional packages; without them some parts of Octopus won’t work:

--with-etsf-io-prefix="$DIR" 

  --with-psolver-prefix=DIR
                          Directory where PSolver was installed.
  --with-psolver-include=DIR
                          Directory where PSolver Fortran headers were
                          installed.

Unpacking the sources

Uncompress and untar it (gzip -cd octopus-{{< octopus_version > .tar.gz | tar -xvf -}}). In the following, OCTOPUS-SRC/ denotes the source directory of Octopus, created by the tar command.

The OCTOPUS-SRC/ contains the following subdirectories of interest to users:

Autotools

Development version

You can get the development version of Octopus by downloading it from the Octopus project on Octopus git.

You can also get the current version with the following command (you need the git package):


git clone git@gitlab.com:octopus-code/octopus.git

Before running the configure script, you will need to run the GNU autotools. This may be done by executing:


autoreconf -i

Note that you need to have working recent versions of the automake and autoconf. In particular, the configure script may fail in the part checking for Fortran libraries of mpif90 for autoconf version 2.59 or earlier. The solution is to update autoconf to 2.60 or later, or manually set FCLIBS in the configure command line to remove a spurious apostrophe.

If autoreconf is failing with “aclocal: warning: couldn’t open directory ‘m4’: No such file or directory”, create an empty folder named m4 inside external_libs/spglib-2.1.0/ now.

Please be aware that the development version may contain untested changes that can affect the execution and the results of Octopus, especially if you are using new and previously unreleased features. So if you want to use the development version for production runs, you should at least contact Octopus developers.

Configuring

Before configuring you can (should) set up a couple of options. Although the configure script tries to guess your system settings for you, we recommend that you set explicitly the default Fortran compiler and the compiler options. Note that configure is a standard tool for Unix-style programs and you can find a lot of generic documentation on how it works elsewhere.

For example, in bash you would typically do:


export FC=ifort

export FCFLAGS="-O2 -xHost"

if you are using the Intel Fortran compiler on a linux machine.

Also, if you have some of the required libraries in some unusual directories, these directories may be placed in the variable LDFLAGS (e.g., export LDFLAGS=$LDFLAGS:/opt/lib/ ).

The configuration script will try to find out which compiler you are using. Unfortunately, and due to the nature of the primitive language that Octopus is programmed in, the automatic test fails very often.

One can also manually set environment variables like LIBS_PSOLVER and FCFLAGS_ELPA to influence the library detection. For eg:
export LIBS_PSOLVER='-L$BIGDFT_PSOLVER_ROOT/lib -lPSolver-1 -lgomp'

export LIBS_ELPA='-lelpa_openmp' # or -lelpa

export FCFLAGS_ELPA='-I$ELPA_ROOT/include/elpa_openmp-2021.11.001/modules'
Do note however, not all dependency tests might support such environmental variables.

You can now run the configure script
./configure

You can use a fair amount of options to spice Octopus to your own taste. To obtain a full list just type ./configure --help . Some commonly used options include:

If you have problems when the configure script runs, you can find more details of what happened in the file config.log in the same directory.

Compiling and installing

Run make and then make install . The compilation may take some time, so you might want to speed it up by running make in parallel (make -j ). If everything went fine, you should now be able to taste Octopus.

Depending on the value given to the --prefix=PREFIX/ given, the executables will reside in PREFIX/bin/ , and the auxiliary files will be copied to PREFIX/share/octopus .

Testing your build

After you have successfully built Octopus, to check that your build works as expected there is a battery of tests that you can run. They will check that Octopus executes correctly and gives the expected results (at least for these test cases). If the parallel version was built, the tests will use up to 6 MPI processes, though it should be fine to run on only 4 cores. (MPI implementations generally permit using more tasks than actual cores, and running tests this way makes it likely for developers to find race conditions.)

To run the tests, in the sources directory of Octopus use the command


make check

or if you are impatient,


make check-short

which will start running the tests, informing you whether the tests are passed or not.

If all tests fail, maybe there is a problem with your executable (like a missing shared library).

If only some of the tests fail, it might be a problem when calling some external libraries (typically blas/lapack). Normally it is necessary to compile all Fortran libraries with the same compiler. If you have trouble, try to look for help in the Octopus mailing list.

Fast recompilation

If you have already compiled the code and if you are changing only one file, you can run


make NODEP=1

to ignore the dependencies due to Fortran module files. This will only compile the files that have changed and link the executables; therefore, it is much faster. If you change, e.g., interfaces of modules or functions, you need to to run make without NODEP=1 to ensure a correct handling of the dependencies.