Overview

HTTPS SSH

GEMS3K

Numerical kernel solver of the GEM-Selektor v.3 package for geochemical modelling. Just extended with an alternative Activity C++ API as the basis for a new Python API (based on Pybind11) on top of it, see xGEMS repository.

Briefly about GEMS3K

  • Implements the improved GEM IPM-3 algorithm with excellent mass balance precision and fast convergence to Gibbs energy minimum even in very complex non-ideal chemical systems with two-sided metastability constraints (learn more on GEMS3K web page).
  • Written in C/C++. Using compiler directives, the GEMS3K code can be compiled as a standalone program e.g. 'gemcalc'; as a static or dynamic library for coupling with the mass transport simulator or another code; or as part of the GEM-Selektor v3 code together with GUI and databases.
  • Version: currently 3.4.1.

License

  • GEMS3K is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
  • GEMS3K 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 Lesser General Public License for more details.
  • You should have received a copy of the GNU Lesser General Public License along with GEMS3K code. If not, see http://www.gnu.org/licenses/.

How to clone (download) GEMS3K source code

  • In your home directory, make a folder named e.g. ~/gitGEMS3 with a subfolder gitGEMS3/standalone.
  • Change into ~/gitGEMS3/standalone and clone this repository from https://bitbucket.org/gems4/gems3k.git using a preinstalled free git client SourceTree or SmartGit (the best way on Windows).
  • Alternatively on Mac OS X or linux, open a terminal and type in the command line (do not forget a period) to download the actual "trunk" branch:
git clone https://bitbucket.org/gems4/gems3k.git . 
  • To switch to another branch (e.g. devEJDB), use a git client or open a terminal, cd to ~/gitGEMS3/standalone, and type in the command line
git checkout -b branches/devEJDB --track origin/branches/devEJDB
git pull origin branches/devEJDB

To switch back to trunk, type

git checkout trunk

How to build GEMS3K library and examples

For details on how to build the GEMS3K chemical solver library and examples, please consult this web page:

http://gems.web.psi.ch/GEMS3K/techinfo.html

TBD Summary of set up Configuration Dependencies Database configuration How to run tests Deployment instructions

Contribution guidelines

  • Writing tests
  • Code review
  • Other guidelines