iphreeqc-py 0.1a2

python 3+ ctypes wrapper for selected function prototypes defined by IPhreeqc version 3 in IPhreeqc.h and Var.h

iphreeqc-py

A python 3+ ctypes wrapper for selected function prototypes defined by IPhreeqc version 3 in IPhreeqc.h and Var.h.

Version 0.1a2 is an "alpha" pre-release.

See "Change Log" below for recent changes.

This package is tailored to the author's preference but is made available in the event others find it useful.

The author is not affiliated with the USGS or the Phreeqc project.

Install

Option 1

pip install iphreeqc-py

Option 2

pip install git+https://github.com/stuart-nolan/iphreeqc-py.git

Option 3

git clone https://github.com/stuart-nolan/iphreeqc-py.git
cd iphreeqc-py; python setup.py install

This python package intentionally does not install or come with an IPhreeqc instance. An IPhreeqc shared library must be built and installed by the user. An example IPhreeqc install is below.

Additional Documentation

See IPhreeqc.h and Var.h.

Example iphreeqc-3.6.2-15100 install

Using Ubuntu 18.04.4 LTS with gcc (Ubuntu 7.4.0-1ubuntu1~18.04.1) 7.4.0:

screen # optional, start screen session
tmpDir=$(mktemp -d)
cd $tmpDir
wget https://water.usgs.gov/water-resources/software/PHREEQC/iphreeqc-3.6.2-15100.tar.gz
tar xvf ./iphreeqc-3.6.2-15100.tar.gz
cd iphreeqc*/
# configure options used by the author
./configure --libdir=${HOME}/local/lib/iphreeqc-3.6.2-15100 --includedir=${HOME}/local/include/iphreeqc-3.6.2-15100 --docdir=${HOME}/local/share/doc/iphreeqc-3.6.2-15100 CFLAGS="-g -O2 -march=native" CXXFLAGS="-g -O2 -march=native"
ncp1=$(expr $(cat /proc/cpuinfo | grep processor | wc -l) + 1)
make -j $ncp1 V=s 2>&1 | tee ipcBuild-$(date +"%Y%m%d-%H%M").log | grep -i '[^_-\"a-z]error[^_-.a-z]'
make install

Example iphreeqc-py tests

Assuming iphreeqc-py is installed and an IPhreeqc shared library has been configured, built, and installed as described above, try:

python -c "import iphreeqc; print(iphreeqc.ex1_mod(lib=\"${HOME}/local/lib/iphreeqc-3.6.2-15100/libiphreeqc.so\", database=\"${HOME}/local/share/doc/iphreeqc-3.6.2-15100/database/phreeqc.dat\"))"
python -c "import test_iphreeqc; print(test_iphreeqc.ex2(lib=\"${HOME}/local/lib/iphreeqc-3.6.2-15100/libiphreeqc.so\", database=\"${HOME}/local/share/doc/iphreeqc-3.6.2-15100/database/phreeqc.dat\"))"

Clean up

rm -fr $tmpDir
exit # screen session

Notes

For the above examples, IPhreeqc.h and Var.h are in

${HOME}/local/include/iphreeqc-3.6.2-15100/

Last tested with iphreeqc-3.6.2-15100 and python 3.8.1 in a virtual environment on Ubuntu 18.04.4 LTS, February 2020.

References & Attribution

<https://www.usgs.gov/software/phreeqc-version-3>
Note the examples directory files and content used from them elsewhere
in iphreeqc-py are copied from
<http://water.usgs.gov/water-resources/software/PHREEQC/phreeqc-3.6.2-15100.tar.gz>
and are distributed under the terms of the PHREEQC Public Domain
declaration (see the "phreeqc-version-3" link above).

<https://www.phreeqpy.com/>
PhreeqPy, Python Tools for PHREEQC
Copyright 2011 Mike Mueller and contributors

<http://raviapatel.bitbucket.io/IPhreeqcPy>
IPhreeqcPy, a python wrapper for IPhreeqc
Copyright 2016 Ravi Patel

This work is derived from IPhreeqcPy.

License Notice

iphreeqc-py Copyright (C) 2020 Stuart Nolan

This program 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, version 3.

This program 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 this program.  If not, see <https://www.gnu.org/licenses/>.

License Usage Reference

<https://www.gnu.org/licenses/gpl-howto.html>

Change Log

Notable changes from 0.1a1:

• bug fixes, code clean up, and additional iphreeqc functions implemented in iphreeqc.py
• iphreeqc.py "example1" changed to "ex1_mod" and updated
• examples from phreeqc-3.6.2-15100 are included for evaluation with iphreeqc.py
• test_iphreeqc.py created for running (potentially modified) phreeqc examples, testing and demonstrating iphreeqc.py functionality
• implemented ex2 demo in test_iphreeqc.py
• implemented release tags for iphreeqc-py github site
• amended git commit 4768dc1 commit message for Author:, Signed-off-by:, and added release tag v0.1a1.

See here for details.

iphreeqc.py and test_iphreeqc.py have not been fully tested.