Installation ¶

Asap is released under the GNU Lesser Public License version 3. See the file LICENSE which accompanies the downloaded files. For more information, see our License page.

NIFLHEIM USERS: Please see the page Asap on Niflheim.

Simple installation ¶

In the vast majority of cases, you can simply install Asap using pip. You will need to have numpy installed (including header files, sometimes that package is called numpy-dev). You need a C++ compiler installed (probably g++). If you want to run Asap in parallel, you should also have openmpi (or another MPI implementation) installed. In most scientific Linux environments, these prerequisites are already fulfilled.

You can install Asap with the command

pip install --upgrade --user asap3

Note that we pass the --user option to cause installation into $HOME/.local instead of into the global Python distribution. We explicitly tell pip to upgrade if an older installation is present.

Optimized installation ¶

Building with the Intel Compiler for optimal performance ¶

Compiling with the Intel Compiler (icc/icpc) gives more than a factor two in performance compared to using the GNU Compilers (gcc/g++), used per default when installing with pip. If you have the Intel Compiler available, you can use it like this:

pip install --upgrade --user --install-option="--with-intel" asap3

NB: The Intel compilers are a commercial product, but it is available for free for students for personal use.

Manual installation from source ¶

If you want to tweak the installation, if you need the developer version, or if the simple installation does not work for some reason you can install manually´.

Download Asap ¶

The latest stable version of Asap is version 3.13.2 (released 20. October 2023). This version requires ASE 3.21.1 or newer.

It is available from gitlab.com (click on the small download icon on the right side, and chose a format).

… or get the developer version from GitLab ¶

It is also possible to get the latest developer version of Asap from GitLab:

$ git clone https://gitlab.com/asap/asap.git

Then proceed to compile it using the Installation instructions, in particular the section regarding In-place installation for Git users.

If you want to browse the source code (including changes), it is most convenient to use the GitLab source browser

Quick installing guide ¶

If you have not already done so, you should install the the Atomic Simulation Environment.

Unpack the tarball and rename the resulting folder to something sensible:

tar xvf asap-ASAP_VERSION_3_10_0-a78278070c997b302c8117d8174c8914d5f3d273.tar.gz
mv asap-ASAP_VERSION_3_10_0-a78278070c997b302c8117d8174c8914d5f3d273 asap-3.10.0
cd asap-3.10.0

Build with the standard command for building Python packages:
```
python setup.py build
```

You now have to put $HOME/asap-3.10.0/build/scripts-2.7 on your PATH and $HOME/asap-3.10.0/build/lib.linux-x86_64-2.7 on your PYTHONPATH (the exact folder names will depend both on the Python distribution you use).

OpenKIM support ¶

Starting with version 3.11.7, support for OpenKIM v. 2.X is automatically enabled when compiling Asap. The OpenKIM libraries are found using the pkg-config program, as found in the pkgconf package (or its now obsolete predecessor pkg-config).

Starting with version 3.13.2, it is no longer possible to install OpenKIM without pkg-config , as the alternate way rarely worked anyway.

Special installation instructions ¶

Installing on Niflheim ¶

Please see the page Asap on Niflheim.

Installation using the Intel compiler and/or installation on clusters ¶

If you want to install Asap with the Intel C++ compiler (for better performance), you can install Asap using GNU make. The Intel compiler is automatically detected and used if available.

To install the serial version:

make depend
make serial
make install

To install both the serial and parallel version:

make depend
make all
make install-parallel

For more information, please read the Installing Asap with a Makefile.

In-place installation for Git users ¶

If you got Asap by cloning the GitLab repository, and always want to use the newest version, you probably want to compile it in-place.

IMPORTANT: If you use the developer version of Asap from GitLab, you should also use the developer version of ASE from GitLab.

For Niflheim users:

See the page Asap on Niflheim.

For everybody else:

Compile Asap with:

make depend
make serial

if you only want the serial version, or:

make depend
make all

if you also need the parallel version. After updating from gitlab, you only need to re-run make depend if make serial (or make all) fails with an instruction to do so.

To use Asap compiled in this way, you need to put it on your PATH and your PYTHONPATH. Assuming that Asap is placed in $HOME/asap, these variables should be set to:

export PATH=$HOME/asap/XXX:$PATH
export PYTHONPATH=$HOME/asap/Python:$HOME/asap/XXX:$PYTHONPATH

where XXX is the output of the command uname -m.

Installation on a Mac ¶

Please read Installing ASE, Asap and GPAW on a Mac