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Add working Julia package instructions and warnings about slow startup.
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lohedges committed Dec 8, 2023
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Expand Up @@ -41,6 +41,20 @@ If you are developing and want an editable install, use:
python setup.py develop
```

If you plan on using the [ACE]((https://acesuit.github.io/) backend, then you will need to install some additional
Julia packages from within the Julia REPL:

```julia
using Pkg

Pkg.Registry.add(RegistrySpec(url="https://github.com/JuliaMolSim/MolSim.git"))
Pkg.add(PackageSpec(name="JuLIP", version="0.10.1"))
Pkg.add(PackageSpec(name="ACE", version="0.8.4"))
Pkg.add(PackageSpec(name="IPFitting", version="0.5.0"))
Pkg.add("ASE")"
Pkg.add("PyCall")
```
## Usage
To start an EMLE calculation server:
Expand Down Expand Up @@ -346,3 +360,8 @@ since the `PATH` won't be updated correctly within the batch script.
When performing interpolation it is currently not possible to use AMBER force
fields with CMAP terms due to a memory deallocation bug in `pysander`.
Startup can be incredibly slow when using the [ACE](https://acesuit.git^hub.io/) backend due to the time taken
to import the [PyJulip](https://github.com/casv2/pyjulip) module. As such, you may need to increase the number of
retries. (See above.) In addition, it is not possible to exit the Python process
cleanly using CTRL-C when using this backend.

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