ViennaMaterials

This is the developer repository of ViennaMaterials, being a C++-based library for providing material parameters to scientific simulation tools via a convenient API. The default database kernel is based on the pugixml library, providing XML and XPATH support, which is used by ViennaMaterials' API. A Python interface is provided via the SWIG library. ViennaMaterials is currently in a prototype state.

System requirements

• C++ compiler (tested with GCC 5.4.0)
• CMake (tested with CMake 3.5.1)
• SWIG (tested under Linux Mint swig3.0 3.0.8) :: optional, required for Python interface
• libpython (tested under Linux Mint libpython2.7-dev 2.7.12) :: optional, required for Python interface
• UDUNITS (tested under Linux Mint libudunits2-dev 2.2.20) :: optional, required for physical unit conversions

These packages should be available via your distribution's packaging system, for instance, on Linux Mint 16 install the following packages: g++, cmake, swig, libpython-dev, libudunits2-dev.

Currently supported operating systems

• GNU/Linux

Building instructions

To build ViennaMaterials, clone the repository and issue the following suggested commands (the following steps are for Unix-based systems):

$> cd viennamaterials-dev  # the checked-out GIT folder
$> mkdir build             # the build folder

Configure the build, default build type is the 'optimized/release' mode:

$> cd build/
$> cmake ..

or use the following additional, optional configuration parameters

# configure the installation path (default: /usr/local/)
 -DCMAKE_INSTALL_PREFIX=/path/to/install/folder/
# build with debug symbols (default: Release)
 -DCMAKE_BUILD_TYPE=Debug
# build a shared ViennaMaterials library (default: off)
 -DBUILD_SHARED_LIBS=ON
# don't build example applications (default: on)
 -DBUILD_EXAMPLES=OFF
# don't build tests (default: on)
 -DBUILD_TESTS=OFF
# build with units support (default: on)
 -DBUILD_UNITS=OFF
# build Python library (default: off)
 -DBUILD_PYLIB=ON

For instance, here is a configuration for building the default setup plus the Python module (requires SWIG):

cmake -DBUILD_PYLIB=ON  ..

Watch for errors during CMake's configuration phase, particularly whether CMake was able to locate SWIG or UDUNITS.

Now build the library (and potentially the examples and tests)

$> make -j4  # adjust to your CPU core count for efficient parallel building

If desired, the required files can be installed to a specific location via using CMakes "CMAKE_INSTALL_PREFIX" parameter during the configuration phase (see above). Note that the run-time path to the ViennaMaterials library will be encoded into the examples, enabling to execute the examples outside of the build location.

make install

Examples

If the examples have been activated during the configuration phase, examples can be found in (relative to the installation path):

$> cd examples

(relative to the build path):

$> cd examples/tutorial/

Warning: For the python example to work you need to add the installed python folder to your PYTHONPATH, otherwise the pyviennamaterials module won't be found! To do this temporarily, one can pass this to the environment upon execution, see the following example:

$> cd /path/to/viennamaterials/installation/folder/
$> cd examples/
$> PYTHONPATH=/path/to/viennamaterials/installation/folder/python/:$PYTHONPATH python python.py data/material_test.xml ../units/units.xml

Tests

If ViennaMaterials has been configured to generate tests (cf. Building instructions), you can quickly execute all tests after the building step via executing

$> make test

in the build/ folder.