VRE-Language

The VRE Language package includes a family of domain-specific languages (DSLs).
It has been originally developed to be used in a Virtual Research Environment (VRE) in VirtMat projects.

Currently, the VRE Language family includes two members:

• textS: scientific computing language (SCL) - for any domain of computational science
• textM: atomic and molecular modeling language (AMML) - for the domain of computational materials science

In addition, the VRE Language package includes all tools you need to use textS and textM - parsers, interpreters, interfaces to backend systems etc., as well as a Jupyter kernel that allows writing Jupyter notebooks in these languages.

Through the use of domain specific notations and abstractions, the VRE Language provides a novel approach for the creation, execution, and analysis of complex models in the fields of computational science and computational materials science. The VRE Language, with its backing tools, supports the full data lifecycle of computational models in a user-friendly manner by lowering the barrier for domain scientists to engage with high-performance computing (HPC), scientific workflows, and FAIR-compliant simulations.

Basic installation

The VRE Language can be installed, via the pip package manager, following these steps:

1. Create a Python virtual environment (replace /path/to with an existing path and venv-name with a new name):

   python -m venv /path/to/venv-name
   

2. Activate the Python virtual environment, e.g. with

   source /path/to/venv-name/bin/activate
   

3. Update pip to its latest version:

   python -m pip install --upgrade pip
   

4. Install the VRE Language package and its dependencies into the environment:

   python -m pip install vre-language
   

Additional details about the installation, including developer mode, can be found here.