This repository contains functionality which is used in most SCINE modules. 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 this repository.
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 SCINE Utilities 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 interfacing this library directly.
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)
- Eigen3 (3.3.2)
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 -DSCINE_BUILD_PYTHON_BINDINGS=ON .. make -j 4 make UtilsOSDocumentation make test make install
Due to a bug in boost version 1.69.0, linkage against this version will result in a leakage of file handles if the ORCA and Gaussian Calculators are called repeatedly.
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 [email protected].
SCINE Utilities makes use of the following third-party libraries: