Enable NEP interface

[naik-aakash]

This PR partially addresses #54 by adding the necessary dependencies to Docker Image that can enable testing on github.

Changes

1. Add calorine as dependency in pyproject.toml
2. Grouped some installation commands
3. Added flexibility to MLIPFitMaker (eg:- users can now change labels used for training data; change was needed because nep executable can only read files with .xyz extension and needs xyz file to have specific labels)

Todo

• Add nep_fitting function in src/autoplex/fitting/common/utils.py
• Add NEP as option in MLIPFitMaker
• Add NEP as option in phonon and RSS workflows
• Revert GPUMD install in the dockerfile (NEP model training only works with a GPU > thus redundant)
• Simulate calls to nep using pytest fixtures (add mock_nep in conftest.py)

[QuantumChemist]

Can you wait a bit with this until #280 is done? 😃

[naik-aakash]

Can you wait a bit with this until #280 is done? 😃

Yeah ofcourse, it is not priority now and I already intended to do this after #280 is merged. Thus have only added dependencies no code yet.