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setup doc
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alchem0x2A committed Nov 6, 2024
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4 changes: 4 additions & 0 deletions doc/conf.py
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html_theme = "sphinx_rtd_theme"
html_static_path = ["_static"]

myst_enable_extensions = [
"html_admonition",
]
37 changes: 10 additions & 27 deletions doc/installation.md
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# Installation

## Installting the API
SPARC-X-API may be installed via the following approaches:

(use-conda)=
## Using [`conda`]() (recommended)
### Using [`conda`]() (recommended)

You can use any of [`anaconda`](), [`miniconda`](), or
[`micromamba`]() to install a `conda` package engine. The rest of the
Expand All @@ -23,14 +24,15 @@ On Linux platforms (x86_64, aarch64), you can also install the
pre-compiled SPARC DFT binaries alongside the API:

```bash
# Note the package name is sparc-x
conda install -c conda-forge sparc-x
# Re-activate to have the env variables effective
conda activate sparc-env
```



## [`pip`]() install from source
(pip-install)=
### [`pip`]() install from source

You can installed the SPARC-X-API from the latest commit using `pip`

Expand Down Expand Up @@ -61,7 +63,9 @@ C/C++, it is also straightforward:
### Use `conda` toolchains

In the previously configured `sparc-env` environment, install the
build dependencies and compile. The following process compilers SPARC
build dependencies and compile.

The following process compilers SPARC
with OpenMPI/OpenBLAS/Scalapack toolchains.

```bash
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requires the dependent modules to be loaded at runtime.




## Post-installation check

We recommend the users to run a simple test after installation and
setup:

```bash
python -m sparc.quicktest
```

A proper setup will display the following sections at the output's conclusion:

<img width="500" alt="image" src="https://github.com/alchem0x2A/SPARC-X-API/assets/6829706/95cb712e-4c77-4b14-8130-4961e3c50278">

For using the API to parse SPARC input and output files, it's
essential that the "Import" and "JSON API" tests are successful. For
run SPARC calculations, all tests must pass.

Please refer to the [Setting Up the
Environment](#setting-up-the-environment) or guidance on correctly
configuring the environment variables. If you run into further problems, consult our
[Trouble Shooting](doc/troubleshooting.md).
Now head to the [setup tutorial](setup_environment.md) to finetune
your settings.
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