Merge pull request brucefan1983#772 from brucefan1983/xyz

add readme for tools
deepmodeling · Oct 25, 2024 · 05a5708 · 05a5708
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+# Tools related to GPUMD and NEP 
+
+* Below is a list of the tools related to GPUMD and NEP (only the initial creator is listed).
+* Hope you find them helpful, but you should use them with caution.
+* If you have questions on a tool, you can try to contact the creator.
+
+| folder                | creator       | brief description                                  |
+| --------------------- | ------------- | ---------------------------------------------------|
+| abacus2xyz            | Benrui Tang   | Get `train.xyz` from `ABACUS` outputs. |
+| add_groups            | Yuwen Zhang   | Generate grouping method(s) for `model.xyz`. |
+| castep2exyz           | Zerui Chen    | Get `train.xyz` from `CP2K` outputs. |
+| deep2nep              | Ke Xu         | Oudated? |
+| doc_3.3.1             | Zheyong Fan   | Documentation for some parts of GPUMD-v3.3.1. |
+| dp2xyz                | Ke Xu         | Convert `DP` training data to xyz format. |
+| for_coding            | Zheyong Fan   | Something useful for Zheyong Fan only. |
+| get_max_rmse_xyz      | Who?          | Identify sturctures with the largest force errors.  |
+| md_tersoff            | Zheyong Fan   | Already in MD book; can be removed later. |
+| mtp2nep               | Junjie Wang?  | Outdated? |
+| mtp2xyz               | Junjie Wang?  | Convert `MTP` training data to xyz format. |
+| nep2xyz               | Ke Xu         | Outdated? |
+| pca_sampling          | Penghua Ying  | farthest-point sampling based on `calorine` |
+| perturbed2poscar      | Who?          | What? |
+| rdf_adf               | Ke Xu         | Calculate RDF and ADF using `OVITO`. |
+| runner2xyz            | Ke Xu         | Convert `RUNNER` training data to xyz format. |
+| shift_energy_to_zero  | Nan Xu        | Shift the average energy of each species to zero for a dataset. |
+| split_xyz             | Yong Wang     | Some functionalities for trainnig/test data. |
+| vasp2xyz              | Yanzhou Wang  | Get `train.xyz` from `VASP` outputs. |
+| vim                   | Ke Xu         | Highlight GPUMD grammar in `vim`. |
+| xyz2gro               | Zerui Chen    | Convert `xyz` file to `gro` file. |