Pseudo_dojo is a open-source Python framework for generaring and validating pseudo potentials.

pseudo_dojo is free to use. However, we also welcome your help to improve this library by making your own contributions. These contributions can be in the form of additional tools or modules you develop, or even simple things such as bug reports. Please report any bugs and issues at pseudo_dojo's Github page.

Getting pseudo_dojo ================

The version at the Python Package Index (PyPI) is always the latest stable release that will be hopefully, be relatively bug-free. The easiest way to install pseudo_dojo on any system is to use easy_install or pip, as follows:

easy_install pseudo_dojo

or:

pip install pseudo_dojo

The developmental version is at the pseudo_dojo's Github repo. After cloning the source, you can type:

python setup.py install

or to install the package in developmental mode:

python setup.py develop

All required dependencies should be automatically taken care of if you install pseudo_dojo using easy_install or pip. Otherwise, these packages should be available on PyPI.

1. Python 2.7+ required.
2. numpy
3. scipy 0.10+
4. matplotlib 1.1+
5. periodictable

Useful aliases for commonly used objects are now provided, similar in style to numpy. Supported objects include Element, Composition, Structure, Molecule, Spin and Orbital. Here are some quick examples of the core capabilities and objects:

>>> import pseudo_dojo as mg
>>>
>>> si = mg.Element("Si")
>>> si.atomic_mass
28.0855
>>> si.melting_point
u'1687 K'
>>>
>>> comp = mg.Composition("Fe2O3")
>>> comp.weight
159.6882
>>> #Note that Composition conveniently allows strings to be treated just
>>> #like an Element object.
>>> comp["Fe"]
2.0
>>> comp.get_atomic_fraction("Fe")
0.4
>>> lattice = mg.Lattice.cubic(4.2)
>>> structure = mg.Structure(lattice, ["Cs", "Cl"],
...                          [[0, 0, 0], [0.5, 0.5, 0.5]])
>>> structure.volume
74.088000000000008
>>> structure[0]
PeriodicSite: Cs (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000]
>>>
>>> #Integrated symmetry tools from spglib.
>>> from pseudo_dojo.symmetry.finder import SymmetryFinder
>>> finder = SymmetryFinder(structure)
>>> finder.get_spacegroup_symbol()
'Pm-3m'
>>>
>>> #Writing out a POSCAR file for VASP calculations.
>>> poscar = Poscar(structure)
>>> mg.write_structure(structure, "POSCAR")
>>>
>>> #Reading a structure from a file.
>>> structure = mg.read_structure("POSCAR")

The above illustrates only the most basic capabilities of pseudo_dojo.

pseudo_dojo is released under the GPL License. The terms of the license are as follows: