/nmrcryspy

A library for NMR crystallography refinements to solids

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

nmrcryspy

A library for NMR crystallography refinements to solids

Install

This below installing guide should get you started on Mac, without using GPUs.

  • matten

    Create a conda environment based on the matten environment file.

    git clone https://github.com/mjwen/matten.git
cd matten
conda env create -f environment.yml -n myenv

    Then, follow the Installation guide for matten to install the matten code along with all of the relevant dependencies.

  • This repo

    git clone https://github.com/mVenetos97/nmrcryspy.git
cd nmrcryspy
pip install -e .