Core provides the functionality necessary to couple the individual SCINE modules together. It is vital for the correct functioning of all SCINE modules, but it does not directly provide any functionality for end users. Therefore, only developers of SCINE need to directly interact with Core.
For license and copyright information, see the file LICENSE.txt in this
directory.
As a user of one of the SCINE modules (such as Sparrow), you do not need to set up Core yourself. Instead, this is done as part of the installation process of the respective SCINE module. Therefore, the following instructions are only necessary for developers of SCINE, or those implementing the interfaces defined here.
- Required software, minimum required versions in brackets, for this SCINE project are:
- A C++ compiler supporting the C++17 standard
- CMake (3.9)
- Boost (1.65.0)
In order to compile this as a SCINE developer, execute the following commands:
git submodule init git submodule update mkdir build cd build cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=../inst .. make -j 4 make CoreDocumentation make test make install
The main usage guidelines can be found in the part of the developers documentation that is shared across all projects associated with SCINE.
When publishing results obtained with any SCINE module, please cite the following paper:
T. Weymuth, J. P. Unsleber, P. L. Türtscher, M. Steiner, J.-G. Sobez, C. H. Müller, M. Mörchen, V. Klasovita, S. A. Grimmel, M. Eckhoff, K.-S. Csizi, F. Bosia, M. Bensberg, M. Reiher, "SCINE—Software for chemical interaction networks", J. Chem. Phys., 2024, 160, 222501 (DOI 10.1063/5.0206974).
In case you should encounter problems or bugs, please write a short message to scine@phys.chem.ethz.ch.
SCINE Core makes use of the following third-party libraries: