Getting start

In this section we will guide you through all the feature of molpot and help you explore the potential of this package.

Installation

pypi

You can install molpot from pypi:

pip install molpot

devcontainer

If you are using vscode, you can use the devcontainer to develop the code. Open the project in vscode, and click the Reopen in Container button in prompt, then devcontainer will automatically set up the environment for you.

We don't provide dockefile, but you can still build image with devcontainer-cli, see here

apptainer & singularity

For those user how have to use apptainer or singularity on HPC, we have provided a defination template for build SIF image.