Run NOMAD parser locally¶
If you install
nomad-lab[parsers], you can use the NOMAD parsers locally on your computer.
To use the NOMAD parsers from the command line, you can use the parse CLI command. The parse command will automatically match the right parser to your code output file and run the parser. There are two output formats,
--show-metadata (a JSON representation of the basic metadata) and
--show-archive (a JSON representation of the full parse results).
You can also use the NOMAD parsers within Python, as shown below. This will give you the parse results as metainfo objects to conveniently analyze the results in Python. See metainfo for more details on how to use the metainfo in Python.
import sys from nomad.client import parse, normalize_all # match and run the parser archive = parse(sys.argv) # run all normalizers normalize_all(archive) # get the 'main section' section_run as a metainfo object section_run = archive.run # get the same data as JSON serializable Python dict python_dict = section_run.m_to_dict()
You can also clone a parser project to debug or fix a parser:
git clone https://github.com/nomad-coe/nomad-parser-vasp.git cd nomad-parser-vasp git checkout metainfo-refactor python -m nomad.cli nomad parser --show-archive <path-to-your-vasp-file>
Our parsers are hosted in github. They are in the nomad-coe organization. They are typically named
nomad-parser-<code-name>. The parser version
that fits the NOMAD v1 metainfo schema is typically in the
Run the CLI with
python -m nomad.cli to automatically include the current working directory
in the Python path. This will use the cloned parser code over the installed parser code.