scine-utilities 10.0.0

Utilities used in all SCINE modules

Introduction

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.

License and Copyright Information

For license and copyright information, see the file LICENSE.txt in this directory.

Installation and Usage

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.

Dependencies

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)

Installation

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

Known Issues

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.

How to Cite

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).

Support and Contact

In case you should encounter problems or bugs, please write a short message to [e-mail].

Third-Party Libraries Used

SCINE Utilities makes use of the following third-party libraries:

• Boost

• Eigen

• Google Test

• IRC

• LBFGSB

• pybind11

• Spglib

• yaml-cpp