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)