Installation¶
Warning
Make sure you install Reaktoro v1.2.3+ by using conda install reaktoro=1
below. If you install Reaktoro v2.0, the examples from Reaktoro v1 will not
work. Reaktoro v2.0 will soon become documented here, but at the moment,
you really need to ensure that you are installing v1.2.3+!
There are many ways for installing Reaktoro, from a simple single-line terminal command to building the entire project from sources. All current possibilities are detailed below.
Installation using Conda¶
Reaktoro can be easily installed using Conda, a powerfull package manager used to simplify Reaktoro’s installation and the management of its external software dependencies. Once you install Conda, and append the necessary channels, you’ll be able to install Reaktoro by just executing the following command in your terminal:
conda install reaktoro=1
Follow the Conda installation steps shown next before you execute this command!
Note
The reason for specifying a v1.x version of reaktoro in conda install reaktoro=1
is because there are at the moment candidate releases for v2.0
of Reaktoro. This version has not been documented yet, but it will soon.
Installing Conda¶
Conda can be installed by installing either Anaconda or Miniconda. We
recommend the installation of Miniconda, unless you already have Anaconda
installed or you think you need 1,400+ software packages that ship with it!
Miniconda is just a tiny subset of Anaconda containing only our needed
conda application and its dependencies.
Download the Miniconda Installer by clicking on the image below:
Reaktoro is a proud user of Conda, a powerfull and modern package manager!¶
You’ll be given options to install Miniconda for Windows, Mac OS X, and Linux (32-bit or 64-bit) using either Python 3.7 or Python 2.7. We recommend a 64-bit installer of Miniconda with Python 3.7.
Adding conda-forge channels¶
The Reaktoro pre-built package is hosted on conda-forge. After installing Miniconda, go to a terminal and execute:
conda config --append channels conda-forge
to add the conda-forge channels required to find the Reaktoro package.
All should now be set to install Reaktoro using:
conda install reaktoro=1
Go to Reporting a failed installation if this does not work for you.
Installation using CMake¶
Reaktoro has several software and library dependencies that need to be pre-installed for its successful compilation and installation using CMake. To greatly simplify the building process of Reaktoro for Windows, Mac OS X, and Linux, you’ll need Conda. Follow the Conda installation steps in the previous section, in which a Miniconda installer is used.
After installing Miniconda, go to a terminal and execute:
conda install -n base conda-devenv
This installs conda-devenv, a conda tool with convenient functionalities to define and initialize conda environments.
Downloading Reaktoro from GitHub¶
We need now to download the source code of Reaktoro, which is hosted on GitHub. This can be done by either executing the following git command from the terminal (if you already have git installed!):
git clone https://github.com/reaktoro/reaktoro.git
or by directly downloading reaktoro-master.zip, the latest version of Reaktoro’s
source code in a zip file.
Note
If you use the direct download option above, please unzip the downloaded
file in a directory of your choice. We assume the unzipped folder is named
reaktoro for the next installation steps, and not reaktoro-master.
Creating a conda environment for Reaktoro¶
The next step is to create a conda environment that contains all the software and library dependencies needed to build Reaktoro. In the root of the reaktoro directory, execute:
conda devenv
This command will create the conda environment called reaktoro, which can
take a few minutes to complete for the first time.
Attention
You only need to execute conda devenv again when the list of external
dependencies changes or some configuration in the conda environment
reaktoro is altered.
Note
If you are curious about the list of dependencies needed to build Reaktoro,
have a look at the file environment.devenv.yml in the root directory of Reaktoro’s source
code. This file is a recipe for the creation of our conda environment
reaktoro containing all required dependencies.
Activating the conda environment for Reaktoro¶
The next step is to activate the conda environment reaktoro that
conda-devenv created for us:
conda activate reaktoro
Attention
You need to activate the reaktoro conda environment whenever you use
Reaktoro from C++ or Python! This is because conda will adjust some
environment variables in your system (e.g., PYTHONPATH,
LD_LIBRARY_PATH, PATH) so that Reaktoro’s libraries, executables,
and Python packages can be found. Activating the reaktoro conda
environment is the simplest way to get these environment variables set
correctly.
Building and installing Reaktoro with CMake¶
You can now build and install Reaktoro by executing the following from the root of the reaktoro source directory:
cmake -P install
Assuming the conda environment reaktoro is active, this command will first
build Reaktoro and then install its header files, libraries, executables,
Python package in your local miniconda directory:
- Linux:
/home/user/miniconda3/envs/reaktoro/- Windows:
C:\miniconda3\envs\reaktoro\
Alternatively, to build and install Reaktoro in a more traditional way, execute the following from the root directory of Reaktoro’s source code:
mkdir build
cd build
cmake ..
cmake --build . --target install
The following is also possible with CMake v3.13 or newer:
cmake -S . -B build
cmake --build build/ --target install
Tip
Compiling the Reaktoro C++ library and the Reaktoro Python module should take a few minutes for the first time. However, if you activate the reaktoro conda environment, ccache will be used to significantly speed up future compilations automatically for you!
Installing Reaktoro in a custom directory¶
To install Reaktoro in a different directory, say, /home/user/other, use:
cmake -DPREFIX=/home/user/other -P install
or
cmake .. -DCMAKE_INSTALL_PREFIX=/home/user/other
cmake --build . --target install
You’ll need, however, to set the environment variables PYTHONPATH,
LD_LIBRARY_PATH, and PATH yourself. For example, in Linux:
export PATH=$PATH:/home/user/other/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/user/other/lib{64}
export PYTHONPATH=$PYTHONPATH:/home/user/other/lib{64}/pythonX.Y/site-packages
where lib{64} is either lib or lib64, and pythonX.Y where
pythonX.Y depends on the python version used to compile Reaktoro’s Python
package (e.g., python3.6, python3.7).
Checking for a successful installation¶
Check if Reaktoro was installed correctly by executing:
python -c 'import reaktoro; print(reaktoro.__path__[0])'
This should print the path to the installed python package reaktoro. For
example:
/home/user/miniconda3/envs/reaktoro/lib/pythonX.Y/site-packages/reaktoro
where pythonX.Y above depends on the python version used.
Attention
Make sure you have the conda environment reaktoro active! Otherwise the
checking above might not work without further actions (e.g., changing the
PYTHONPATH environment variable).
If you get instead something like:
Traceback (most recent call last):
File "<string>", line 1, in <module>
ModuleNotFoundError: No module named 'reaktoro'
then the installation was not successful or it was installed in a custom path
that is not yet given in the PYTHONPATH environment variable.
Reporting a failed installation¶
Warning
Please double check you have installed Reaktoro v1.2.3+ and not v2.0.0rc5+.
A failed installation can be a frustating emotion, but we will be happy to help you fixing your installation issue. However, please do make sure you followed exactly the steps given before. If you are sure that you followed every single instruction and the installation still fails, please go to:
and let us know!