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

Project description


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

Version 0.1a4 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.


Option 1

pip install iphreeqc-py

Option 2

pip install git+

Option 3

git clone
cd iphreeqc-py; python 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 $tmpDir
tar xvf ./iphreeqc-3.6.2-15100.tar.gz
cd iphreeqc*/
# configure options used by the author
./configure --libdir=${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=\"${HOME}/local/lib/iphreeqc-3.6.2-15100/\", database=\"${HOME}/local/share/doc/iphreeqc-3.6.2-15100/database/phreeqc.dat\"))"
python -c "from test_iphreeqc.test_ex2 import ex2; print(ex2(lib=\"${HOME}/local/lib/iphreeqc-3.6.2-15100/\", database=\"${HOME}/local/share/doc/iphreeqc-3.6.2-15100/database/phreeqc.dat\"))"

Clean up

rm -fr $tmpDir
exit # screen session


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


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

    Note the files in the examples directory and content used from 
    these files elsewhere in iphreeqc-py are copied from:


    and are distributed under the terms of the PHREEQC Public Domain
    declaration (see the "phreeqc-version-3" link above).

PhreeqPy, Python Tools for PHREEQC
Copyright 2011 Mike Mueller and contributors

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
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 <>.

License Usage Reference


Change Log

iphreeqc-py is a work in progress and is not fully tested

Notable changes from 0.1a3:

  • escape square brackets ("[|]") in for non links
  • delete ex3_mod* from test_iphreeqc/examples/
  • rename PhreeqcException class to IPhreeqcError in
  • remove staticmethod _RaisePhreeqcError from
  • remove instance method _RaiseStringError from
  • implement instance method _RaiseIPhreeqcError in
  • rework error handling for LoadDatabase, RunFile, SetDumpFileName, SetErrorFileName, SetLogFileName, SetOutputFileName, SetSelectedOutputFileName in
  • rework AddError and AddWarning in
  • add GetWarningString, GetWarningStringLine, and GetWarningStringLineCount to
  • rename GetSelectedOutputCol to GetSelectedOutputColumn in
  • in test_iphreeqc package, create test ex4_err function in module to demonstrate iphreeqc error handling (and quarks)
  • code and documentation format updates

See here for specifics.

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