Installation¶
General (Source) Installation Instructions¶
To install the full package:
prefix=WHERE/TO/INSTALL/VOTCA
version=master # or 'stable' or 'v2021.1'
git clone -b ${version} --recursive https://github.com/votca/votca.git
cmake -Bbuilddir -DBUILD_XTP=ON -DCMAKE_INSTALL_PREFIX=${prefix} votca
cmake --build builddir --parallel <number of cores>
cmake --build builddir --target install
Dependency Installation¶
If you have an older version of a distribution, cmake can be run with the -DBUILD_OWN_GROMACS=ON or -DBUILD_OWN_LIBINT=ON flags to automatically install the correct GROMACS and libint version.
On Ubuntu 20.10 and older you will not get version 1.0.5 of the libecpint package. So in this case run this or download the package from here.
Resolving the ‘not found’ dependency errors¶
Assuming all the dependencies have been
correctly installed, one or more might still appear with the ‘not found’ status upon
configuring with the cmake command (see above). In this case, you will
need to find the ‘non-standard’ location for each missing dependency
(most often a shared or dynamically loaded library, e.g.
libgromacs.so.*, libhdf5.so.* etc).
Error messages produced by CMake usually provide instructive suggestions
for resolving dependency issues. In particular, an appropriate extra
-D flag is necessary to specify the path to a missed package. You
will have to rerun the cmake command with the relevant flag(s)
added. For example, in the case of a locally installed version of
GROMACS:
cmake -DCMAKE_INSTALL_PREFIX=${prefix} -DGROMACS_INCLUDE_DIR=$HOME/gromacs/include -DGROMACS_LIBRARY=$HOME/gromacs/lib/libgromacs.so ..
Be careful to use exactly the option suggested in the error message! You
can also add -LH or -LAH options to the cmake command in
order to see the available options with brief explanations (note that
changing some of the variables may result in more variables being
created; run man cmake for more info).
Only for Linux: For each dependency package not found by CMake
initially, it might be necessary to add the location of its lib
directory to the environment variable LD_LIBRARY_PATH, before
building and installing VOTCA, i.e. before running any make command.
For example:
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$HOME/gromacs/lib:$HOME/anaconda/lib
Note that LD_LIBRARY_PATH also needs to be set every time when
running an executable from the VOTCA installation afterwards (which can
be automated via the user’s login profile, e.g. in .bashrc). Alternatively,
CMake has options to remember where libraries came from at link time,
which can be enabled by setting CMAKE_INSTALL_RPATH_USE_LINK_PATH to
ON. VOTCA has enabled this option and a couple of other rpath
related tweaks when setting ENABLE_RPATH_INJECT to ON.
Common CMake Flags¶
BUILD_CSGAPPS- Install the extra csg applications repo (ON/OFF, Default OFF)BUILD_XTP- Build the xtp repo (ON/OFF, Default OFF)CMAKE_INSTALL_PREFIX- where to install the votca executables (Default is /usr/local/bin)ENABLE_TESTING- compile tests (ON/OFF, Default OFF)
Other CMake Flags¶
CMAKE_DISABLE_FIND_PACKAGE_<name>- Disable using an optional package called<name>(ON/OFF)CMAKE_DISABLE_FIND_PACKAGE_HDF5- Disable using the optional packageHDF5(ON/OFF, Default OFF; relevant only for themasterbranch)
Packages for various Linux Distributions¶
Fedora¶
dnf install votca-csg votca-xtp
CentOS¶
yum install epel-release
yum update
yum install votca-csg
openSUSE¶
zypper install votca-csg votca-xtp
SLES¶
SUSEConnect -p PackageHub/12.2/x86_64
zypper install votca-csg
Debian / Ubuntu¶
apt-get install votca-csg
Gentoo¶
emerge votca-csg votca-xtp
Spack¶
Spack is a package manager, which has the capability of building VOTCA and all its dependencies:
git clone https://github.com/spack/spack.git spack
source spack/share/spack/setup-env.sh
spack install votca-csg
spack install votca-xtp
Stable version¶
Spack can also install the latest stable version from git using:
spack install votca-csg@stable
Development version¶
Spack can also install the latest development version from git using:
spack install votca-csg@develop
Docker¶
VOTCA is also available through docker and can be accessed and run with the following docker commands:
docker pull votca/votca
docker run -it votca/votca /bin/bash
Release version¶
Docker can also install the latest released version, e.g.:
docker run -it votca/votca:v1.6 /bin/bash
Stable version¶
Docker can also install the latest stable version from git using:
docker run -it votca/votca:stable /bin/bash
FreeBSD¶
On FreeBSD VOTCA can be installed from a binary package (recommended):
pkg install votca
or it can be rebuilt and installed from the sources (slow):
cd /usr/ports/science/votca && make install clean
Linking Error: Undefined reference to¶
This error can occur for a multitude of reasons. You may have
forgotten to add paths to the LD_LIBRARY_PATH or forgotten to import
an environment module. In these cases, deleting the CMakeCache.txt in
your build folder and rerunning cmake will help. Unfortunately,
another cause might be ABI incompability between libraries due to
different libraries being compiled with different compilers or compiler
versions. Click here for
an example.