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update sparc-dft-api --> SPARC-X-API for readme / doc
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alchem0x2A committed Sep 28, 2023
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8 changes: 4 additions & 4 deletions .conda/meta.yaml
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{% set name = "sparc-dft-api" %}
{% set name = "SPARC-X-API" %}
{% set version = "1.0.0" %}
{% set file_ext = "tar.gz" %}
{% set readme = load_file_regex(load_file="README.md", regex_pattern=".*")[0] %}
Expand Down Expand Up @@ -33,14 +33,14 @@ requirements:
- "ase>=3.22"

about:
home: https://github.com/SPARC-X/sparc-dft-api
home: https://github.com/SPARC-X/{{ name }}
license: GNU General Public License v3.0
license_family: GPL3
license_file: LICENSE
summary: A Python API for the SPARC DFT Code
description: {{ readme }}
doc_url: https://github.com/SPARC-X/sparc-dft-api/blob/v0.2-alpha/README.md
dev_url: https://github.com/SPARC-X/sparc-dft-api
doc_url: https://github.com/SPARC-X/{{ name }}/blob/master/README.md
dev_url: https://github.com/SPARC-X/{{ name }}

extra:
recipe-maintainers: Tian Tian ([email protected])
6 changes: 3 additions & 3 deletions README.md
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# `SPARC-X-API`: A Python API for the SPARC-X DFT Code
[![Package](https://raw.githubusercontent.com/alchem0x2A/sparc-dft-api/badges/badges/package.svg)](https://raw.githubusercontent.com/alchem0x2A/sparc-dft-api/badges/badges/package.svg)
[![Coverage](https://raw.githubusercontent.com/alchem0x2A/sparc-dft-api/badges/badges/coverage.svg)](https://raw.githubusercontent.com/alchem0x2A/sparc-dft-api/badges/badges/coverage.svg)
[![Unit tests](https://github.com/alchem0x2A/sparc-dft-api/actions/workflows/installation_test.yml/badge.svg)](https://github.com/alchem0x2A/sparc-dft-api/actions/workflows/installation_test.yml)
[![Package](https://raw.githubusercontent.com/SPARC-X/SPARC-X-API/badges/badges/package.svg)](https://raw.githubusercontent.com/SPARC-X/SPARC-X-API/badges/badges/package.svg)
[![Coverage](https://raw.githubusercontent.com/SPARC-X/SPARC-X-API/badges/badges/coverage.svg)](https://raw.githubusercontent.com/SPARC-X/SPARC-X-API/badges/badges/coverage.svg)
[![Unit tests](https://github.com/SPARC-X/SPARC-X-API/actions/workflows/installation_test.yml/badge.svg)](https://github.com/SPARC-X/SPARC-X-API/actions/workflows/installation_test.yml)

`SPARC-X-API` is an [ASE](https://wiki.fysik.dtu.dk/ase/)-compatible Python API for the density functional theory (DFT) code [SPARC](https://github.com/SPARC-X/SPARC). It offers:

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4 changes: 2 additions & 2 deletions doc/advanced_topics.md
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## Advanced Topics
The design of`sparc-dft-api` is schematically shown in the following figure
The design of `SPARC-X-API` is schematically shown in the following figure
<img width="929" alt="image" src="https://github.com/alchem0x2A/sparc-dft-api/assets/6829706/3419b1c4-3c56-4fd1-a6de-1ce2aea426e7">

### Behind the bundle file format
Expand Down Expand Up @@ -37,7 +37,7 @@ using only relevant data.
### Behind the JSON API

The JSON API are directly parsed from the `SPARC` documentation [LaTeX files](https://github.com/SPARC-X/SPARC/tree/master/doc/.LaTeX).
The JSON API file (`sparc/sparc_json_api/parameters.json`) distributed by `sparc-dft-api` is generated by:
The JSON API file (`sparc/sparc_json_api/parameters.json`) distributed by `SPARC-X-API` is generated by:

```bash
git clone https://github.com/SPARC-X/SPARC.git
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4 changes: 2 additions & 2 deletions doc/changes_v0.1.md
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## Major changes from `sparc-dft-api` [v0.1](https://github.com/SPARC-X/sparc-dft-api/tree/eac557f214b402122a506f88f38c7a8767283503)
## Major changes from `SPARC-X-API` [v0.1](https://github.com/SPARC-X/SPARC-X-API/tree/eac557f214b402122a506f88f38c7a8767283503)

`sparc-dft-api` has been heavily refactored in v1.0. If you're using legacy Python codes
`SPARC-X-API` has been heavily refactored in v1.0. If you're using legacy Python codes
that are written under v0.1 API, there are a few major changes that require your attention:

1. Support for single `.ion` file format is deprecated. Instead, `v0.2` API treats the whole SPARC directory as a bundle format. Please use `read_sparc` and `write_sparc` methods for basic file I/O instead.
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12 changes: 6 additions & 6 deletions doc/contribution_guideline.md
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We welcome users of SPARC and its python-API to submit issues and pull requests via github.
When reporting a bug, please make sure to include the following information:

- SPARC version (if available. Should look like "Month Day, Year" in the `.out` file)
- `sparc-python-api` version or commit hash
- `SPARC` version (if available. Should look like "Month Day, Year" in the `.out` file)
- `SPARC-X-API` version or commit hash
- Minimal example for reproducing the error
- Error trace message

Expand All @@ -17,7 +17,7 @@ Pip installation from github's master branch (or your own fork), and download
a copy of the latest pseudopotential files.

```python
git clone https://github.com/SPARC-X/sparc-dft-api.git
git clone https://github.com/SPARC-X/SPARC-X-API.git
pip install -e "sparc-dft-api[test]"
python -m sparc.download_data
```
Expand Down Expand Up @@ -50,7 +50,7 @@ The examples can have the name in the format `ex[Number]-[purpose].py`.

### Code structure

Below is a brief overview of the modules in `sparc-dft-api` with simple explanations
Below is a brief overview of the modules in `SPARC-X-API` with simple explanations
```
sparc
├── __init__.py
Expand Down Expand Up @@ -95,8 +95,8 @@ Please make sure to exclude any computationally-heavy tests from the step "Test

The CI workflow contains a coverage report step based on the unit test
and generates a [coverage
badge](https://github.com/SPARC-X/sparc-dft-api/blob/badges/badges/coverage.svg)
badge](https://github.com/SPARC-X/SPARC-X-API/blob/badges/badges/coverage.svg)
on the [`badges`
branch](https://github.com/SPARC-X/sparc-dft-api/tree/badges).
branch](https://github.com/SPARC-X/SPARC-X-API/tree/badges).

For repo maintainers, please make sure the `badges` branch is present and **do not merge to this branch**.

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