Skip to content
forked from sharc-md/sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

License

Notifications You must be signed in to change notification settings

sauberfred/sharc

This branch is 4 commits behind sharc-md/sharc:master.

Folders and files

NameName
Last commit message
Last commit date

Latest commit

7057ebb · May 21, 2022

History

57 Commits
Jul 15, 2021
Feb 14, 2022
Apr 29, 2021
Oct 14, 2019
Oct 14, 2019
Jun 21, 2021
May 21, 2022
Oct 17, 2019
Oct 14, 2019
Oct 14, 2019
Apr 29, 2021
Oct 14, 2019
Oct 14, 2019
Oct 14, 2019
May 7, 2020
Apr 29, 2021

Repository files navigation

******************************************

    SHARC Program Suite

    Copyright (c) 2021 University of Vienna


    This file is part of SHARC.

    SHARC 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 3 of the License, or
    (at your option) any later version.

    SHARC is distributed in the hope that it 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 SHARC.  If not, see <http://www.gnu.org/licenses/>.

******************************************

Welcome to the SHARC Program Suite

Please refer to the following files for further information:

* AUTHORS: a list of the SHARC developers and contributors
* COPYRIGHT: the license under which SHARC can be used
* INSTALL: how to compile and install the program
* README: this file

directory structure:

* source:       the (Fortran90) source files
* bin:          the compiled executables as well as the Python scripts
* doc:          the documentation (manual and tutorial)
* tests:        a test suite to check the installation.  
* examples:     documented example inputs for quantum chemistry interfaces
* pysharc:      source code for the PySHARC extension of SHARC
* lib:          Python libraries for some SHARC components
* wfoverlap:    wave function overlap program (with source/ and scripts/ directories)

--
for further information take a look at:
http://www.sharc-md.org

About

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

Resources

License

Stars

Watchers

Forks

Packages

No packages published

Languages

  • Python 65.2%
  • Fortran 20.5%
  • Roff 10.0%
  • C 1.7%
  • SourcePawn 0.8%
  • Shell 0.6%
  • Other 1.2%