Installation

The pysqa package can be installed either via pip or conda. While most HPC systems use Linux these days, the pysqa package can be installed on all major operation systems. In particular for connections to remote HPC clusters it is required to install pysqa on both the local system as well as the remote HPC cluster. In this case it is highly recommended to use the same version of pysqa on both systems.

pypi-based installation

pysqa can be installed from the python package index (pypi) using the following command:

pip install pysqa

On pypi the pysqa package exists in three different versions:

• pip install pysaq - base version - with minimal requirements only depends on jinja2, pandas and pyyaml.

• pip install pysaq[sge] - sun grid engine (SGE) version - in addition to the base dependencies this installs defusedxml which is required to parse the xml files from qstat.

• pip install pysaq[remote] - remote version - in addition, to the base dependencies this installs paramiko and tqdm, to connect to remote HPC clusters using SSH and report the progress of the data transfer visually.

conda-based installation

The conda package combines all dependencies in one package:

conda install -c conda-forge pysqa

When resolving the dependencies with conda gets slow it is recommended to use mamba instead of conda. So you can also install pysqa using:

mamba install -c conda-forge pysqa