eq36

A Software Package for Geochemical Modeling

This is an updated version of EQ3/6 Version 8.0a developed at Lawrence Livermore National Laboratory. The changes include:

1. Transitioning to Fortran 2008 though global state, per-routine files, go to and COMMON still linger.
2. Modernizing the build system and directory structure using meson for builds.
3. Adding integration tests against legacy outputs and CI-driven snapshots
4. Minor bug fixes, e.g. b84f80c
5. Usability features. For example, the primary executables now take their inputs at the command line rather than relying on specifically named input files, e.g.

$ eqpt test/data/eqpt/cmp.d0
$ eq3nr cmp.d1 test/data/eq3nr/cmp/cristoba.3i
$ eq6 cmp.d1 test/data/eq6/cmp/crisqtz.6i

NOTE: We will continue to apply bug fixes to the FORTRAN 77 sources, but those changes will be maintained on the v9.x.x branch and continue to use Makefile-based builds.

Installation

$ git clone https://github.com/39alpha/eq36
$ just install

This will build all of the executables and libraries and install the following directories:

• bin - contains the executable files eq3nr, eq6, eqpt, xcon3 and xcon6.
• lib - contains both shared and static libraries, e.g. libeq.a and libeq.so.
• include - contains the various header files you may need to use the libraries.

By default just install will place all installation files in /usr/local, e.g. /usr/local/bin/eq3nr. If you wish to change that, you can specify an installation prefix:

$ just install --prefix=/opt/eq36

which will place the files in /opt/eq36, e.g. /opt/eq36/bin/eq3nr.

Build Dependencies

• meson pip install meson
• ninja pip install ninja
• gfortran (pretty much any version as far as we can tell)
• coreutils (MacOS, testing only - brew install coreutils)
• parallel (MacOS, testing only - brew install parallel)

Licensing

This repo is based on EQ3/6 v8.0a, a software package for geochemical modeling originally developed by Thomas Wolery at Lawrence Livermore National Laboratory and released under the BSD 3-Clause License. Copyright for the original sources is held by The Regents of the University of California, Lawrence Livermore National Laboratory.

Our modifications, described above, are copyright 39 Alpha Research and are released under the same BSD 3-Clause License. This version is maintained by 39 Alpha Research and is not endorsed or supported by Lawrence Livermore National Laboratory.

References

• Wolery, T. J., and USDOE. EQ3/6 A Software Package for Geochemical Modeling. Computer software. December 13, 2010. https://www.osti.gov//servlets/purl/1231666. doi:https://doi.org/10.11578/dc.20210416.44.
• Wolery, T. J. and R. L. Jarek. Software User's Manual EQ36, Version 8.0. U.S. Tech. Rep. 2003. Department of Energy, Office of Civilian Radioactive Waste Management, Office of Repository Development. 10813-UM-8.0-00.