diff --git a/README.md b/README.md index 5ae5e3a..c94ba54 100644 --- a/README.md +++ b/README.md @@ -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 `/site-packages/sparc/psp`: ```bash python -m sparc.download_data ``` -This command unpacks the pseudopotential files into -`/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. @@ -69,14 +66,13 @@ A proper setup will display the following sections at the output's conclusion: image -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 @@ -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)). @@ -122,8 +116,7 @@ schema used by the API at sparc.sparc_json_api.default_json_api "example": "FD_GRID: 26 26 30", "description": "#", "allow_bool_input": false, - "category": "system", - # + "category": "system" }, ``` @@ -163,7 +156,6 @@ file format: ```python import sparc from ase.io import read, write - atoms = read("test.sparc", index=-1) ``` @@ -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 //doc/.LaTeX +python -m sparc.docparser /doc/.LaTeX ``` which produces a `parameters.json` file.