Quantum ESPRESSO

Also known as opEn Source Package for Research in Electronic Structure, Simulation, and Optimization

software suite for ab initio quantum chemistry methods of electronic-structure calculation and materials modeling

Source code

USAGE Quick installation instructions for CPU-based machines. For GPU execution, see file README GPU.md. Go to the directory where this file is. 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 Technical documentation for users and developers can be found on Wiki page on gitlab. Contributing Quantum ESPRESSO is an open project: contributions are welcome. Read the Contribution Guidelines to see how you can contribute. 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.

Excerpt from the source-code README · 4,366 chars · not written by Vinony