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short description about help info
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alchem0x2A committed Nov 5, 2024
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Expand Up @@ -62,7 +62,27 @@ atoms = Bulk("Al") * [4, 4, 4]
atoms.write("sparc_calc_dir/", format="sparc")
```

### Running SPARC calculations
### Visualizing Atomic Structures in SPARC Files

You can use the `ase gui` commandline tool to visualize SPARC files:

```bash
ase gui sparc_calc_dir/*.ion
```

### Parameter Validation with JSON Schema

SPARC-X-API allows user to validate SPARC parameters based on a JSON
schema that is parsed from the [LaTeX
documentation](https://github.com/SPARC-X/SPARC/tree/master/doc) of
the SPARC-X project. To get help for a specific parameter:

```python
from sparc.api import SparcAPI
print(SparcAPI().help_info("LATVEC"))
```

### Running SPARC Calculations

SPARC-X-API provides two ways to run a DFT calculation via SPARC C/C++ code:

Expand Down Expand Up @@ -117,10 +137,10 @@ atoms.center()
atoms.calc = SPARC(h=0.25, use_socket=True) # 0.25 Å mesh spacing
opt = BFGS(atoms)
with atoms.calc:
opt.run(fmax=0.01)
opt.run(fmax=0.01)
```

###


## How to cite
If you find SPARC-X-API help, please consider cite the relevant
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