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README.md

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@@ -26,13 +26,18 @@ pip install aiida-abacus
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``` -->
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Install from source:
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### install using `pip`
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```bash
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git clone https://github.com/MCresearch/aiida-abacus.git
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cd aiida-abacus
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pip install .
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# or pip install -e .
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# if you want to make a change to the plugin
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```
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### install using `uv`
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```bash
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uv sync
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```
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We recommend using `aiida-abacus` with [ABACUS LTS (`v3.10.0`)](https://github.com/deepmodeling/abacus-develop/releases/tag/LTSv3.10.0).
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This is a Long-Term Supported stable release. The LTS version will only receive essential bug fixes and performance optimization PRs, without introducing code modifications that might affect computational accuracy and precision, nor changes to input parameter names & output formats.
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## Documentation
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See [our online docs](https://aiida-abacus.readthedocs.io/).
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- Quick start
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We ofter a [quick start tutorial](https://aiida-abacus.readthedocs.io/en/latest/tutorials/index.html) that provides two ways to get started: try Aiida-ABACUS instantly with our live JupyterLab environment powered by Binder, or follow the step-by-step guide to quickly set up a local installation and begin using the plugin.
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See the `examples` directory to learn about how to run this plugin with scripts.
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- Get started with [AiiDA](https://aiida-tutorials.readthedocs.io/en/latest/sections/getting_started/index.html). It is strongly recommended that the AiiDA setup and basics tutorials should be read and followed to ensure that the environment is set up correctly, while acquiring the relevant basic knowledge and basic concepts in AiiDA & getting to learn about using `verdi` CLI/APIs.
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verdi process list -a # check record of calculation
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```
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* Running calculations on a cluster is essentially the same, except that you need to configure the remote computer.
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- We provide a simple setup demo `remote-slurm-ssh-setup.yml` in the `examples` dir. You can follow the guide in [How to set up a computer](https://aiida.readthedocs.io/projects/aiida-core/en/latest/howto/run_codes.html#how-to-set-up-a-computer) to configure a computational resource. Please configure `prepend_text` according to your remote environment if Intel® oneAPI Toolkit is used to build ABACUS.
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- We provide simple setup demo config files `remote-slurm-ssh-setup.yml` and `localhost-direct-local-setup.yml` in the `examples` dir. You can follow the guide in [How to set up a computer](https://aiida.readthedocs.io/projects/aiida-core/en/latest/howto/run_codes.html#how-to-set-up-a-computer) to configure a computational resource. Please configure `prepend_text` according to your remote environment if [Intel® oneAPI Toolkit](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html) is used to build ABACUS.
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- You can also run the interactive Jupyter notebook `binder-example.ipynb` in the `examples` directory locally for a glimpse into `aiida-abacus`.
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pytest -v # discover and run all tests
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```
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Developer guide is still under construction.
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### Repository contents
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- `src/aiida_abacus`: Main source code of `aiida-abacus` plugin

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