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Markus Scheidgen authored
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This is the main repository of the NOMAD parser for VASP.

Example

    from vaspparser import VASPRunParserInterface
    import matplotlib.pyplot as mpl

    # 1. Initialize a parser with a set of default units.
    default_units = ["eV"]
    parser = VASPRunParserInterface(default_units=default_units)

    # 2. Parse a file
    path = "path/to/main.file"
    results = parser.parse(path)

    # 3. Query the results with using the id's created specifically for NOMAD.
    scf_energies = results["energy_total_scf_iteration"]
    mpl.plot(scf_energies)
    mpl.show()

Installation

The code is python 3 compatible. First download and install the nomadcore package:

git clone https://gitlab.mpcdf.mpg.de/nomad-lab/python-common.git
cd python-common
pip install -r requirements.txt
pip install -e .

Then download the metainfo definitions to the same folder where the 'python-common' repository was cloned:

git clone https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info.git

Finally download and install the parser:

git clone https://gitlab.mpcdf.mpg.de/nomad-lab/parser-vasp.git
cd parser-vasp
pip install -e .