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alchem0x2A authored Sep 28, 2023
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[![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)

`sparc-dft-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:
`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:

1. ASE-compatible I/O format for SPARC files
2. A JSON API interfacing with SPARC's C-code for parameter validation and conversion
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| | | `xc=vdwdf1` or `xc=vdw-df` | `EXCHANGE_CORRELATION: vdWDF1` |
| | | `xc=vdwdf2` or `xc=vdw-df2` | `EXCHANGE_CORRELATION: vdWDF2` |
| | | `xc=scan` | `EXCHANGE_CORRELATION: SCAN` |
|----------------|---------------------------------|----------------|--------------------------|
| `h` | Real grid spacing (Å) | `h=0.2` | `FD_GRID: Nx Ny Nz` (nearest int value) |
| `gpts` | Explicit grid points | `gpts=[10, 10, 10]` | `FD_GRID: 10 10 10` |
| `kpts` | Kpoint mesh | `kpts=[3, 3, 3]` | `KPOINT_GRID: 3 3 3` |
| `convergence` | Dict of convergence criteria (see below) | | |
| | `energy` eV/atom | `convergence={"energy": 1e-4}` | `SCF_ENERGY_ACC: 3e-6` |
| | `forces` eV/Å | `convergence={"forces": 1e-2}` | `TOL_RELAX: 2e-4` |
| | `density` e/atom | `convergence={`density`: 1e-6}`| `TOL_PSEUDOCHARGE: 1e-6` |
|----------------|---------------------------------|----------------|--------------------------|


## Troubleshooting
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