Prerequisites

Before installing Nearl, ensure that the following software is installed on your operating system:

• A C++ compiler: g++

• A CUDA compiler: nvcc

• Optional:

  • A Python environment manager: conda, micromamba or others

  • A partial charge calculator (if partial charge is not readily available from the topology): ChargeFW2

  • Visualization and surface calculation: SiESTA-Surf and Open3D

Tip

For Linux users, micromamba is the recommended for Python package management due to its rapid dependency resolution and standalone installation of itself and packages. The code snippet below installs micromamba in the /tmp/micromamba directory. Modify the directory path as needed to suit your preferences. To completely uninstall micromamba and its associated environments, simply delete the specified directory.

curl -s https://gist.githubusercontent.com/miemiemmmm/40d2e2b49e82d682ef5a7b2aa94a243f/raw/b9a3e3c916cbee42b2cfedcda69d2db916e637c0/install_micromamba.sh | bash -s -- /tmp/micromamba