Updated installation instructions

[jgreener64]

I found the following worked to install the package in 2025, posting here in case it is helpful to others (#21, #22):

conda create --name nmr python=3.9
conda activate nmr
pip install tensorflow==2.6.0 MDAnalysis==2.0.0 click==8.0.1 numpy pandas==1.3.0 tqdm==4.61.2 nmrgnn-data==0.7 keras-tuner==1.0.2 scipy==1.7.0 keras==2.6.0 protobuf==3.20.0 nmrgnn
pip install MDAnalysis==2.7.0 numpy==1.22.4

[jgreener64]

And for GPU, which is a little faster:

conda create --name nmr python=3.9
conda activate nmr
conda install cudatoolkit cudnn=8
pip install tensorflow-gpu==2.6.0 click==8.0.1 pandas==1.3.0 tqdm==4.61.2 nmrgnn-data==0.7 keras-tuner==1.0.2 scipy==1.7.0 keras==2.6.0 protobuf==3.20.0 nmrgnn
pip install MDAnalysis==2.7.0 numpy==1.22.4

The environmental variable XLA_FLAGS=--xla_gpu_cuda_data_dir=/usr/lib/cuda or similar also needed to be set.