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Merge pull request #77 from smolins/master
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clarified README.rst
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smolins authored Oct 12, 2021
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Expand Up @@ -63,18 +63,17 @@ Required packages and versions
==============================

Currently, to be built, Alquimia requires PETSc and at least one of the two
geochemical engines, either PFLOTRAN or CrunchFlow. The PETSc requirement stems
from the fact that both engines require PETSc. The PETSC_DIR and PETSC_ARCH
environment variables must set properly.
geochemical engines, either PFLOTRAN or CrunchFlow.

Alquimia is part of the `Extreme-scale Scientific Software Development Kit (xSDK) <https://xsdk.info>`_,
along with PETSc and PFLOTRAN. xSDK releases ensure that certain version of these
software packages will build together. It is strongly recommended to use the version
of the packages in `the latest release of the xSDK <https://xsdk.info/releases/>`_
to ensure compatibility. xSDK packages may be build using `Spack <https://spack.io>`_.
software packages will build together. In addition to the instructions that follow,
note that Alquimia -like the other xSDK packages- may also be built using the
package manager `Spack <https://spack.io>`_.

CrunchFlow is currently not part of the xSDK but generally the development branch
in `CrunchFlow <https://bitbucket.org/crunchflow/crunchtope-dev>`_ will work.
To build Alquimia, use the version of the packages in
`the latest release of the xSDK <https://xsdk.info/releases/>`_
to ensure compatibility. Currently:

+------------+------------+
| | Version |
Expand All @@ -90,8 +89,26 @@ in `CrunchFlow <https://bitbucket.org/crunchflow/crunchtope-dev>`_ will work.
|CrunchFlow | dev |
+------------+------------+

CrunchFlow is currently not part of the xSDK but generally the development
branch in `CrunchFlow <https://bitbucket.org/crunchflow/crunchtope-dev>`_
will work.

PFlotran engine
PETSc
=====

`PETSc <https://petsc.org>`_ is a suite of data structures and routines for
the scalable (parallel) solution of scientific applications modeled by partial
differential equations. The PETSc requirement in Alquimia stems from the fact
that both engines, PFLOTRAN or CrunchFlow, require PETSc.

To download and install PETSc, please follow the instructions in
`petsc.org <https://petsc.org>`_ or in
`pflotran.org <http://doc-dev.pflotran.org/user_guide/how_to/installation/installation.html>`_.
At the end of the installation, the PETSC_DIR and PETSC_ARCH environment variables
must set properly.


PFLOTRAN engine
===============

`PFLOTRAN <https://www.pflotran.org>`_ is an open source, state-of-the-art
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