Installation using Conda¶

Reaktoro can be easily installed using Conda, a powerful 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


Follow the Conda installation steps shown next before you execute this command!

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 thousands of 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 appropriate Miniconda Installer for your system. You’ll be able to choose installers for Windows, macOS, and Linux (32-bit or 64-bit). We recommend the latest 64-bit Miniconda installer for your operating system.

The Reaktoro pre-built package reaktoro is hosted on conda-forge. After installing Miniconda, go to a terminal and execute:

conda config --add channels conda-forge


to add the conda-forge channel, required so that the Reaktoro package reaktoro can be found.

All should now be set to install Reaktoro using:

conda install reaktoro


but you may want to follow the recommendation in the next section to install Reaktoro in a new conda environment instead of the default base environment.

Install Reaktoro in a new conda environment (optional)¶

Now that you have conda installed, either via Anaconda or Miniconda, you may want to create a conda environment in which the Python package reaktoro is installed together with its dependencies.

This way, you avoid installing reaktoro in the base conda environment, which is an environment you should try to keep intact as much as possible.

The command below will create a conda environment named rkt and install reaktoro in it, along with all its dependencies.

conda create --name rkt reaktoro


After executing the command above, you should get an output similar to the following:

(base) ~$conda create --name rkt reaktoro Collecting package metadata (current_repodata.json): done Solving environment: done # Package Plan # environment location: /home/allanleal/miniconda3/envs/rkt added / updated specs: - reaktoro The following NEW packages will be INSTALLED: _libgcc_mutex conda-forge/linux-64::_libgcc_mutex-0.1-conda_forge _openmp_mutex conda-forge/linux-64::_openmp_mutex-4.5-1_gnu autodiff conda-forge/linux-64::autodiff-0.6.4-py39h38e655e_0 ca-certificates conda-forge/linux-64::ca-certificates-2021.10.8-ha878542_0 eigen4rkt conda-forge/linux-64::eigen4rkt-3.3.904-h4bd325d_0 ld_impl_linux-64 conda-forge/linux-64::ld_impl_linux-64-2.36.1-hea4e1c9_2 libblas conda-forge/linux-64::libblas-3.9.0-12_linux64_openblas libcblas conda-forge/linux-64::libcblas-3.9.0-12_linux64_openblas libffi conda-forge/linux-64::libffi-3.4.2-h9c3ff4c_4 libgcc-ng conda-forge/linux-64::libgcc-ng-11.2.0-h1d223b6_11 libgfortran-ng conda-forge/linux-64::libgfortran-ng-11.2.0-h69a702a_11 libgfortran5 conda-forge/linux-64::libgfortran5-11.2.0-h5c6108e_11 libgomp conda-forge/linux-64::libgomp-11.2.0-h1d223b6_11 liblapack conda-forge/linux-64::liblapack-3.9.0-12_linux64_openblas libopenblas conda-forge/linux-64::libopenblas-0.3.18-pthreads_h8fe5266_0 libstdcxx-ng conda-forge/linux-64::libstdcxx-ng-11.2.0-he4da1e4_11 libzlib conda-forge/linux-64::libzlib-1.2.11-h36c2ea0_1013 ncurses conda-forge/linux-64::ncurses-6.2-h58526e2_4 nlohmann_json conda-forge/linux-64::nlohmann_json-3.10.3-h9c3ff4c_0 numpy conda-forge/linux-64::numpy-1.21.3-py39hdbf815f_0 openssl conda-forge/linux-64::openssl-3.0.0-h7f98852_1 optima conda-forge/linux-64::optima-0.2.3-py39h9da6136_0 phreeqc4rkt conda-forge/linux-64::phreeqc4rkt-3.6.2.1-h4bd325d_1 pip conda-forge/noarch::pip-21.3.1-pyhd8ed1ab_0 pugixml conda-forge/linux-64::pugixml-1.11.4-h9c3ff4c_0 pybind11-abi conda-forge/noarch::pybind11-abi-4-hd8ed1ab_3 python conda-forge/linux-64::python-3.9.7-hf930737_3_cpython python_abi conda-forge/linux-64::python_abi-3.9-2_cp39 readline conda-forge/linux-64::readline-8.1-h46c0cb4_0 reaktoro conda-forge/linux-64::reaktoro-2.0.0rc7-py39h9da6136_0 setuptools conda-forge/linux-64::setuptools-58.2.0-py39hf3d152e_0 sqlite conda-forge/linux-64::sqlite-3.36.0-h9cd32fc_2 thermofun conda-forge/linux-64::thermofun-0.3.8-py39hde0f152_0 tk conda-forge/linux-64::tk-8.6.11-h27826a3_1 tzdata conda-forge/noarch::tzdata-2021e-he74cb21_0 wheel conda-forge/noarch::wheel-0.37.0-pyhd8ed1ab_1 xz conda-forge/linux-64::xz-5.2.5-h516909a_1 yaml-cpp4rkt conda-forge/linux-64::yaml-cpp4rkt-0.6.4.2-h4bd325d_2 zlib conda-forge/linux-64::zlib-1.2.11-h36c2ea0_1013 Proceed ([y]/n)? y Preparing transaction: done Verifying transaction: done Executing transaction: done # # To activate this environment, use # #$ conda activate rkt
#
# To deactivate an active environment, use
#
#     \$ conda deactivate


You should now activate the rkt environment by executing:

conda activate rkt


Note

Before running python scripts in which reaktoro package is used, ensure the conda environment containing reaktoro has been previously activated.

Note

In the activated rkt environment, you can install additional libraries using conda install or pip install:

conda install pandas
pip install numba


If you are having a hard time installing Reaktoro via conda, please get in touch via Gitter. Please make sure you have already tried investigating the issue before contacting us there, as it may be just a common conda issue for which a solution already exists!