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refine readme
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alchem0x2A committed Aug 16, 2023
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Expand Up @@ -43,17 +43,14 @@ conda activate sparc-env # Re-activate to have the env variables effective
python -m pip install git+https://github.com/SPARC-X/sparc-dft-api
```

Optionally, you can download the latest SPMS pseudopotentials
post-installation, if you don't have them already:
Optionally, you can download the latest SPMS pseudopotentials and unpacks the pseudopotential files into `<python-lib-root>/site-packages/sparc/psp`:

```bash
python -m sparc.download_data
```

This command unpacks the pseudopotential files into
`<python-lib-root>/site-packages/sparc/psp`.

To utilize the API for initiating SPARC calculations, please
To utilize the API for drive SPARC calculations, please
following the [SPARC manual](https://github.com/SPARC-X/SPARC) for
compilation and installation of the SPARC DFT code itself.

Expand All @@ -69,14 +66,13 @@ A proper setup will display the following sections at the output's conclusion:

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

For using the API to interpret SPARC input and output files, it's
For using the API to parse SPARC input and output files, it's
essential that the "Import" and "JSON API" tests are successful. For
calculations to be viable, all tests must pass.
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. This ensures the Python API can
locate the SPARC setups. If you run into any problems, consult our
configuring the environment variables. If you run into further problems, consult our
[Trouble Shooting](doc/troubleshooting.md).

## Setting up the environment
Expand All @@ -89,10 +85,8 @@ Pseudopotential files (in `Abinit` psp8 format) are loaded in the following
order:

1) Via the `psp_dir` argument passed to the `sparc.SPARC` calculator.

2) Through the environment variables `$SPARC_PSP_PATH` or `$SPARC_PP_PATH` (this is the
method employed by [`conda` installation](#1-via-anaconda-or-miniconda-recommended)).

3) By using `psp8` files bundled with the sparc-dft-api installation (see the
[manual installation](#2-manual-installation-from-source-with-pip)).

Expand Down Expand Up @@ -122,8 +116,7 @@ schema used by the API at sparc.sparc_json_api.default_json_api
"example": "FD_GRID: 26 26 30",
"description": "#<Some description...>",
"allow_bool_input": false,
"category": "system",
#<extra key:value lines>
"category": "system"
},
```

Expand Down Expand Up @@ -163,7 +156,6 @@ file format:
```python
import sparc
from ase.io import read, write

atoms = read("test.sparc", index=-1)
```

Expand Down Expand Up @@ -195,7 +187,7 @@ If you've obtained the full SPARC [source
code](https://github.com/SPARC-X/SPARC), you can generate a copy of
the schema by the following code:
```bash
python -m sparc.docparser /<sparc-source-code-root>/doc/.LaTeX
python -m sparc.docparser <sparc-source-code-root>/doc/.LaTeX
```
which produces a `parameters.json` file.

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