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mkphuthi committed Oct 16, 2024
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Expand Up @@ -96,7 +96,7 @@ cd asimtools
pip install .
```

You can also choose to use the latest version of ASE since the ones on PyPI and
We recommend you use the latest version of ASE since the ones on PyPI and
conda are quite outdated.

```
Expand All @@ -105,10 +105,24 @@ cd ase
pip install .
```

Individual calculators may need external packages for running them. For example
if you want to use Quantum Espresso or CASTEP, you will have to install them.
Similarly some asimmodules e.g. `lammps.py` might also need external packages
to be used. It is up to the user to make sure those are installed.
You can optionally install the dependencies used for development using

```
pip install ".[dev]"
```
Or install some popular Universal Machine Learning Interactomic Potentials
(matgl, mace-torh, chgnet) using

```
pip install ".[mlip]"
```
Making sure the correct versions and dependencies are installed correctly is
probably more stable if you follow their individual installation instructions.

Other individual calculators may need external packages for running them. For
example if you want to use Quantum Espresso or CASTEP, you will have to install
them. Similarly some asimmodules e.g. `lammps.py` might also need external
packages to be used. It is up to the user to make sure those are installed.

You will also need to setup some environment variables, these variables point
to global `env_input.yaml` and `calc_input.yaml` files with your favorite
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