Installation

MD-SAPT can be installed using Conda with the following:

conda install -c conda-forge mdsapt

Alternatively, it can be installed by cloning the GitHub repository.

git clone https://github.com/calpolyccg/MDSAPT.git
pip install ./MDSAPT

If you use [nix](https://nixos.wiki/) MD-SAPT can be also be build with:

` git clone https://github.com/calpolyccg/MDSAPT.git cd MDSAPT nix build `

You can also incorporate it to a project managed with nix by adding it to the imports of your flake.nix or shell.nix.

To ensure it’s been installed correctly, run mdsapt or python3 -m mdsapt.

Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
2022-03-30 09:32:50,071 mdsapt       INFO     MDSAPT 1.2.0 starting
2022-03-30 09:32:50,071 mdsapt       INFO     Copyright (c) 2021 Alia Lescoulie, Astrid Yu, and Ashley Ringer McDonald
2022-03-30 09:32:50,071 mdsapt       INFO     Released under GPLv3 License
Usage: python -m mdsapt [OPTIONS] COMMAND [ARGS]...

  MDSAPT - Molecular Dynamics Symmetry-Adapted Perturbation Theory

  This command-line interface lets you easily do common MDSAPT-related tasks.

Options:
  --help  Show this message and exit.

Commands:
  generate  Generate a template input file at filename.
  run       Run a SAPT calculation using the configuration in in_file.

Creating a Development Environment

Using Nix

Make sure you have the nix package manager installed and clone the repository. The development shell can be entered with the following commands, but note that the initial build it will take a long time to complete.

git clone https://github.com/calpolyccg/MDSAPT.git
cd MDSAPT
nix develop

Alternatively if you have direnv you will simply be promoted to approve the directory, then the environment will be built, this method has the advantage of being automatically applied when you enter the MDSAPT directory