exatomic package
A unified data anlaysis and visualization platform for computational and theoretical chemists, physicists, etc. Support for molecular geometry and orbital visualization is provided via the Jupyter notebook, a web-browser based interactive (multi-programming language) environment.
Warning
This package uses the atomic unit system (Hartree) by default.
Supported Software
The list below contains third-party software that is supported by this package. For specific features supported (per software), see the appropriate description below.
__init__: Amsterdam Density Functional__init__: Gaussian__init__: OpenMolcas__init__: NBO__init__: NWChem__init__: Quantum ESPRESSO__init__: Additional 3rd party support
Subpackages
- exatomic.adf package
- exatomic.algorithms package
- Submodules
- exatomic.algorithms.angles module
- exatomic.algorithms.basis module
- exatomic.algorithms.car2sph module
- exatomic.algorithms.delocalization module
- exatomic.algorithms.diffusion module
- exatomic.algorithms.displacement module
- exatomic.algorithms.distance module
- exatomic.algorithms.geometry module
- exatomic.algorithms.harmonics module
- exatomic.algorithms.indexing module
- exatomic.algorithms.interpolation module
- exatomic.algorithms.neighbors module
- exatomic.algorithms.numerical module
- exatomic.algorithms.orbital module
- exatomic.algorithms.orbital_util module
- exatomic.algorithms.overlap module
- exatomic.algorithms.packing module
- exatomic.algorithms.pcf module
- Submodules
- exatomic.core package
- Submodules
- exatomic.core.atom module
- exatomic.core.basis module
- exatomic.core.editor module
- exatomic.core.error module
- exatomic.core.field module
- exatomic.core.frame module
- exatomic.core.gradient module
- exatomic.core.matrices module
- exatomic.core.molecule module
- exatomic.core.orbital module
- exatomic.core.tensor module
- exatomic.core.two module
- exatomic.core.universe module
- Submodules
- exatomic.exa package
- exatomic.gaussian package
- exatomic.interfaces package
- exatomic.molcas package
- exatomic.nbo package
- exatomic.nwchem package
- exatomic.plotter package
- exatomic.qchem package
- exatomic.qe package
- exatomic.util package
- exatomic.widgets package