Smooth overlap of atomic positions (SOAP)[1] evaluated in rust using GTO radial basis functions and real spherical harmonic angular functions.[2]
[1] A. P. Bartók et al., Phys. Rev. B, 87, 184115.
[2] L. Himanen et al., Comput. Phys. Commun., 247, 106949.
To install from source first install rust, clone the repository, then build:
git clone https://github.com/t-young31/soap-rust.git
cd soap-rust
cargo build --releaseNOTE: Requires linking against GSL.
Execute the binary built in the targets/release/ directory. For example to generate the 'SOAP vector' for the density of all of the Na and Cl in a Nacl lattice:
target/release/soap -f ./nacl.xyz -c 0 -s Na -s Clwhere the first argument is the .xyz structure file, the second the atom index of the origin and the third the element comprising the neighbours. See the help for all options:
target/release/soap --helpRust provides a awesome testing platform so the tests can be run with:
cargo testAbsolutely no guarantee of correctness. Please fork this repository and submit a pull request if there are egregious errors!