Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization)
Quick installation instructions for CPU-based machines. For GPU execution, see file README_GPU.md. Go to the directory where this file is.
Using "make"
([]
means "optional"):
./configure [options]
make all
"make" alone prints a list of acceptable targets. Optionally,
make -jN
runs parallel compilation on N
processors.
Link to binaries are found in bin/.
Using "CMake" (v.3.14 or later):
mkdir ./build
cd ./build
cmake -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_C_COMPILER=mpicc [-DCMAKE_INSTALL_PREFIX=/path/to/install] ..
make [-jN]
[make install]
Although CMake has the capability to guess compilers, it is strongly recommended to specify
the intended compilers or MPI compiler wrappers as CMAKE_Fortran_COMPILER
and CMAKE_C_COMPILER
.
"make" builds all targets. Link to binaries are found in build/bin.
If make install
is invoked, directory CMAKE_INSTALL_PREFIX
is prepended onto all install directories.
For more information, see the general documentation in directory Doc/, package-specific documentation in */Doc/, and the web site http://www.quantum-espresso.org/. Technical documentation for users and developers can be found on Wiki page on gitlab.
The following libraries have been isolated and partially encapsulated in view of their release for usage in other codes as well:
Quantum ESPRESSO is an open project: contributions are welcome. Read the Contribution Guidelines to see how you can contribute.
All the material included in this distribution is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.
These programs are distributed in the hope that they will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.