sci-chemistry/libmsym

A C library dealing with point group symmetry in molecules.

Versions

Slot Version Repository Platforms
0 0.2.3 scientific ~amd64 arm? armv7? armv8? x86?

Metadata

Homepage https://github.com/mcodev31/libmsym
Summary A C library dealing with point group symmetry in molecules
Description - Molecules: Determine, symmetrize and generate molecules of any point group as well determine/select subgroups. Get symmetrically equivalent elements and symmetrize translation of any any element in a molecule. - Character tables: Generate character tables for any point group (complex characters form reducible representations) - Wave functions Generate SALCs of real spherical harmonics with any angular momentum for point groups with real characters (Ci, Cs, Cnv, Dn, Dnh, Dnd, Td, O, Oh, I and Ih), as well as symmetrize orbitals, determine partner functions etc.
Dependencies (
    build:
    sys-devel/cmake[>=3.24.0]
)
Downloads https://github.com/mcodev31/libmsym/archive/v0.2.3.tar.gz -> libmsym-0.2.3.tar.gz
Licences MIT