Installation#

pyGAPS is made for modern versions of Python, currently requiring at least Python 3.7.

Command line#

The installation process should take care of the dependencies for you. If using pip all you need to do is:

pip install pygaps

We recommend using the Anaconda/Conda environment, as it preinstalls most required dependencies as well as making managing environments a breeze. To create a new environment with pyGAPS:

conda create -n myenv python=3.8
conda activate myenv
conda install pygaps

To install the development branch, clone the repository from Github. Then install the package, in regular or editable mode

git clone https://github.com/pauliacomi/pyGAPS

# then install
pip install ./pyGAPS

# alternatively in developer mode
pip install -e ./pyGAPS

Dependencies#

The main packages that pyGAPS depends on are

  • The common data science packages: numpy, scipy, pandas and matplotlib.

  • The CoolProp backend for physical properties calculation (can also be connected to REFPROP if locally available).

  • gemmi for parsing AIF files.

  • xlrd, xlwt, openpyxl for parsing to and from Excel files.

  • requests, for communicating with the NIST ISODB.

The pyIAST package used to be a required dependency, but has since been integrated in the pyGAPS framework. More info about pyIAST can be found in the manuscript:

C. Simon, B. Smit, M. Haranczyk. pyIAST: Ideal Adsorbed Solution Theory (IAST) Python Package. Computer Physics Communications. (2015)