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README: install the julia interface through juliacall
Describe the juliacall setup in the manual installation (automatic julia
download, how to use an existing julia). PyJulia and PyCall are no longer
needed, also by tdscha (from version 1.6.2).
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
(cherry picked from commit ae9865a)
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@@ -107,42 +107,31 @@ To activate the environment and execute the SSCHA, run
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The SSCHA benefits from Julia being installed in the system. If present,
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it will be automatically used to speedup the calculation.
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To install Julia, refer to the official website [julialang.org/downloads/](https://julialang.org/downloads/)
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Alternatively, to install Julia on Linux we can employ JuliaUp:
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```
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curl -fsSL https://install.julialang.org | sh
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```
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Hit enter when asked to install Julia.
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Then, install the python bindings for julia with
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The python-julia interface is provided by [juliacall](https://github.com/JuliaPy/PythonCall.jl)
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(PyJulia is no longer required). Install it with
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```
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pip install juliacall
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```
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The tdscha extension to compute Raman and IR requires some additional julia packages that can be installed within a julia terminal. Update your configuration to have access to the newly installed julia
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There is no need to install Julia manually: the first time it is needed, juliacall downloads
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Julia and the required Julia packages automatically. You can trigger (and check) this step with
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```
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source ~/.bashrc
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```
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Then, open a terminal and type `julia`. Inside the julia prompt, type `]`. The prompt should change color and display the julia version ending with `pkg>`
Now, you should be able to exploit the Julia speedup in the TDSCHA calculations. It is not required to install Julia before TDSCHA; it can also be done at a later time.
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The tdscha extension to compute Raman and IR (from version 1.6.2) uses the same juliacall interface,
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and the required Julia packages are installed automatically: no further setup is needed.
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It is not required to install Julia before TDSCHA; it can also be done at a later time.
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