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scine-utilities
Readme
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.
Dependencies ............
Required software, minimum required versions in brackets, for this SCINE project are:
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
Due to a bug <https://github.com/boostorg/process/issues/62>
_ 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.
In case you should encounter problems or bugs, please write a short message to scine@phys.chem.ethz.ch.
SCINE Utilities makes use of the following third-party libraries:
Boost <https://www.boost.org/>
_Eigen <http://eigen.tuxfamily.org>
_Google Test <https://github.com/google/googletest>
_IRC <https://github.com/rmeli/irc>
_LBFGSB <https://github.com/yixuan/LBFGSpp>
_pybind11 <https://github.com/pybind/pybind11>
_Spglib <https://github.com/spglib/spglib>
_yaml-cpp <https://github.com/jbeder/yaml-cpp>
_FAQs
Utilities used in all SCINE modules
We found that scine-utilities demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 1 open source maintainer collaborating on the project.
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