Library for importing chemical data; focus is on electronic structure and the following file formats:
- Molden
- Gaussian logs and cube
- GAMESS
- ADF t41
Support for the following data formats will be available as well:
- PDB
- ShellX
The project is dependent on Parsley a C++ parsing framework supporting context-sensitive processing.
Parsed data include:
- unit cell
- affine transform
- atom name, element type and coordinates
- atomic orbitals as GTO or STO basis sets
- molecular obitals as LCAO
- density and spin matrix
- electrostatic potential
- vibrational modes
- scalar fields
Note that no computation is going to be performed by the library: bonds, density matrix and scalar fields are read from file if available.
Minimal support for biochemical data will be available as well:
- backbone extraction
- residues
- secondary and tertiary structures