Collection of Python modules & functions to perform and process solid-state defect calculations
Defect Oriented Python Environment Distribution (DOPED)
This is a (mid-development) Python package for managing solid-state defect calculations,
geared toward VASP. Much of it is a modified version of the excellent PyCDT.
See this link for the original PyCDT paper.
This code is still being customised, so in the spirit of efficiency and avoiding redundant work, I've provided an example Jupyter notebook of the code functionality and usage, so please look at that. (Better to open in Jupyter, after installing, rather than with GitHub preview).
doped requires pymatgen (and its dependencies).
- Download the
dopedsource code using the command:
git clone https://github.com/kavanase/doped
- Navigate to root directory:
- Install the code, using the command:
python setup.py install
This command tries to obtain the required packages and their dependencies and install them automatically.
Access to root may be needed if
virtualenv is not used.
- (If not set) Set the VASP pseudopotential directory in
PMG_VASP_PSP_DIR: <Path to VASP pseudopotential top directory>
VASP pseudopotential top directory, you should have a folder named
POT_GGA_PAW_PBE which contains the
POTCAR.X(.gz) files (in this case for PBE
(Necessary to generate
POTCAR files, auto-determine
INCAR settings such as
NELECT for charged defects...)
- (Optional) Set the Materials Project API key in
MAPI_KEY: <Your mapi key obtained from www.materialsproject.org>
(For pulling structures and comparing properties with the Materials Project database).
Word of Caution
There is quite possibly a couple of bugs in this code, as it is very much still experimental and in development. If you find any, please let me know!
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