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add documentation to plumed
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alchem0x2A committed Nov 22, 2024
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The socket makes porting SPARC to external codes with python interfaces trivial. The [PLUMED](https://github.com/plumed/plumed2) package's existing `ASE` interface can be coupled with the SPARC-X-API to train MLFF on-the-fly during metadynamics simulations.

The ASE interface to PLUMED requires both the PLUMED binary and
`py-plumed` library to work properly, check [ASE-PLUMED
documentation](https://wiki.fysik.dtu.dk/ase//ase/calculators/plumed.html)
for more details. The most convenient way to install the extra
dependencies is through conda:
```{code} bash
conda install -c conda-forge py-plumed
```

```{note}
Check the [PLUMED documentation](https://www.plumed.org/doc) for its installation and usage. In addition, the environmental variable `PLUMED_KERNEL` must be set to the location of the shared library `libplumedKernel.so`
Check the [PLUMED documentation](https://www.plumed.org/doc) for other installation options. In addition, the environmental variable `PLUMED_KERNEL` must be set to the location of the shared library `libplumedKernel.so` to work properly.
```


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