Installation

External Dependencies

presto requires several external programs to function properly, which must be accessible from the command line:

Getting Started

1. Install presto and associated dependencies: 

  $ pip install presto-md

You may wish to create a conda environment for presto and its dependencies: 

  $ conda create --name presto python=3.8
  $ pip install presto-md
  $ conda install -c conda-forge xtb
  $ source activate presto

2. System-specific configuration:

presto needs to know your system's Gaussian and xtb executables and the XTB_PATH variable for your system. These paths are specified by a config file, which presto finds via the environment variable PRESTO_CONFIG. You may wish to set this variable in ~/.bashrc by adding the following line (set the path to point to your config file): 

  export PRESTO_CONFIG="/Users/your_username/presto.config"

Here is an example presto.config file (presto can usually detect XTB_PATH automatically from conda): 

  # presto config
  [xtb]
  XTB_PATH = @auto
  XTB_EXEC = xtb

  [gaussian]
  GAUSSIAN_EXEC = g16

3. Running your first job:

To run a simple MD job on benzene, see Tutorial 0. This job should take only a few minutes to run on the average desktop/laptop!