https://github.com/nomad-coe/nomad-parser-msspec

NOMAD parser plugin for MsSpec input/output files.
https://github.com/nomad-coe/nomad-parser-msspec

Last synced: about 1 month ago
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NOMAD parser plugin for MsSpec input/output files.

• Host: GitHub
• URL: https://github.com/nomad-coe/nomad-parser-msspec
• Owner: nomad-coe
• License: apache-2.0
• Created: 2024-01-31T15:52:23.000Z (11 months ago)
• Default Branch: develop
• Last Pushed: 2024-02-08T13:06:21.000Z (11 months ago)
• Last Synced: 2024-10-27T20:38:34.317Z (about 2 months ago)
• Language: Python
• Homepage:
• Size: 66.4 KB
• Stars: 1
• Watchers: 1
• Forks: 0
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# nomad-parser-msspec-plugin

Standalone NOMAD plugin for parsing MsSpec calculation files

## Developing the parser

Clone the parser-plugin project and enter the folder

```

git clone https://github.com/nomad-coe/nomad-parser-plugin-msspec.git nomad-parser-plugin-msspec

cd nomad-parser-plugin-msspec

```

Create a virtual environment (preferably using Python 3.9):

```

pip install virtualenv

virtualenv -p `which python3` .pyenv

source .pyenv/bin/activate

```

Install the parser-plugin in development mode (**this includes the NOMAD's pypi package already**):

```

pip install -e .

```

You can debug now the calculations from the parser-plugin.

## Using the parser

You can use NOMAD's parsers and normalizers locally on your computer. You need to install

NOMAD's pypi package (if you didn't do it already)

```

pip install nomad-lab

```

To parse code input/output from the command line, you can use NOMAD's command line

interface (CLI) and print the processing results output to stdout:

```

nomad parse --show-archive 

```

To parse a file in Python, you can program something like this:

```python

import sys

from nomad.cli.parse import parse, normalize_all

# match and run the parser

archive = parse(sys.argv[1])

# run all normalizers

normalize_all(archive)

# get the 'main section' section_run as a metainfo object

section_run = archive.section_run[0]

# get the same data as JSON serializable Python dict

python_dict = section_run.m_to_dict()

```