diff --git a/README.md b/README.md index 1a579ef8118f37e31453240943955feb7af3d5c4..48ea5db2b3f6db5d838efcdeddb1d384c0db0aab 100644 --- a/README.md +++ b/README.md @@ -1,17 +1,17 @@ -# relaxse-code --------------------------------------------------- # Relaxed Selected Excitation (RelaxSE) -------------------------------------------------- -The RelaxSE project is distributed under LGPL. In agreement with the -Intergovernmental Convention of the ILL, this software cannot be used +The RelaxSE project is distributed under LGPL. + +In agreement with the Intergovernmental Convention of the ILL, this software cannot be used in military applications. Copyright (C) 2016-2021 Institut Laue-Langevin (ILL), Grenoble, FRANCE Institut Neel - CNRS-UPR2940 (CNRS), Grenoble, FRANCE -Authors: Elisa REBOLINI (ILL) rebolini@ill.fr - Marie-Bernadette LEPETIT (CNRS) Marie-Bernadette.Lepetit@neel.cnrs.fr +Authors: +* Elisa REBOLINI (ILL) rebolini@ill.fr +* Marie-Bernadette LEPETIT (CNRS) Marie-Bernadette.Lepetit@neel.cnrs.fr RelaxSE is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public @@ -24,31 +24,67 @@ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public -License along with this library; if not, see <http://www.gnu.org/licenses/>. +License along with this software; if not, see <http://www.gnu.org/licenses/>. + +**Latest references** +* Rebolini, Elisa, and Marie-Bernadette Lepetit. "For an ab initio calculation of the magnetic excitations: RelaxSE!." + *J. Chem. Phys.* **154** (2021) 164116. + [doi:10.1063/5.0045672](https://doi.org/10.1063/5.0045672) ---- -# Compilation ---- +Installation +------------ +RelaxSE is configured with [CMake](https://cmake.org) through the `configure` script -## Dependencies -- cmake (>3.5) python (>3.4) -- fortran compiler (gfortran or ifort) -- OpenMP and/or MPI for parallel compilation -- blas and lapack libraries +0. Dependencies + * cmake (>3.5) + * python (>3.4) + * fortran compiler (gfortran or ifort) + * OpenMP and/or MPI for parallel compilation + * blas and lapack libraries NB: for linux it might be necessary to make a symlink for blas and lapack ln -s libblas.so.3 libblas.a ln -s liblapack.so.3 liblapack.a -## Configure -- ./configure buildname -- cd buildname -- make +1. Clone the repository: + +``` +git clone https://code.ill.fr/relaxse/relaxse-code +``` + +2. Run the `configure` script (options are printed by `configure --help`) + +``` +./configure buildname +``` -## Running -- INPUT, file.ref0, file.TraInt, file.TraOne in the same directory -- relaxse.x +3. Compile with `make` -## Compilation options +``` +cd buildname +make +make test +``` + +**Compilation options** CC=`which gcc` CXX=`which g++` FC=`which gfortran` ./configure --build-type Debug builddir + +Running +------- +1. Create a directory containing all input files: + INPUT, file.ref0, file.TraInt, file.TraOne + +2. Lauch the code +``` +./relaxse.x +``` + +Documentation +------------- +The documentation can be found in the [`doc`](https://code.ill.fr/relaxse/relaxse-code/-/tree/master/doc) directory. + +Help +---- +If you have any problems or questions, you can use +the [Issues](/../issues) page