Neuralxc installation

In order to install neuralxc, a python virtual environment must be used. This ensures compatibility with the application and the versions of the python binary and other dependent applications (scikit-learn,pytorch,ase, etc). The virtual environment must be installed with python version 3.6 from the /usr/bin folder.
The command to create the virtual environment is:
virtualenv -p=/usr/bin/python3.6 virtual_env_name
where virtual_env_name is the name given to the virtual environment (a directory is created with that name).
To activate the environment, go to the directory and run:
source bin/activate
A small text string with the environment name in parenthesis to the left of your cursos should appear indicating that the virtual environment is now active.
You can now clone a copy of the neuralxc repository from github:
https://github.com/semodi/neuralxc
Once downloaded, run the installation shell script:
sh install.sh
which will install the application and all of its dependent packages with the versions that are compatible with the python3.6 binary that the environment was created with.
To run a simple test of training a model consisting of water molecules, go to the examples/quickstart directory and run the following command:
neuralxc sc training_structures.xyz config.json hyperparameters.json --hyperopt