nomad-measurements 1.3.0

A plugin for NOMAD containing base sections for measurements.

NOMAD's Measurements Plugin

This is a plugin for NOMAD which contains base sections for materials science measurements.

The nomad_measurements.xrd module supports parsing of following vendor-specific file formats:

• .rasx (Rigaku)
• .xrdml (Malvern Panalytical)
• .brml (Bruker)

The nomad_measurements.transmission module supports parsing of following vendor-specific file formats:

• .asc (generated by Perkin Elmer UV WinLab software)

The nomad_measurements.quantumdesign module supports parsing of following file format:

• .dat (in the structure of the QuantumDesign)

Getting started

nomad-measurements can be installed from PyPI using pip. Currently we require features in nomad-lab which are not published to PyPI. In order to install these a --index-url needs to be provided:

pip install nomad-measurements --index-url https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple

Setting up your OASIS

Read the NOMAD oasis documentation for details on how to add the plugin on your NOMAD instance.

You don't need to modify the nomad.yaml configuration file of your NOMAD instance, beacuse the package is pip installed and all the available modules (entry points) are loaded. To include, instead, only some of the entry points, you need to specify them in the include section of the nomad.yaml. In the following lines, a list of all the available entry points:

plugins:
  include:
    - "nomad_measurements.general:schema_entry_point"
    - "nomad_measurements.xrd:schema_entry_point"
    - "nomad_measurements.xrd.parser:parser_entry_point"
    - "nomad_measurements.transmission:schema_entry_point"
    - "nomad_measurements.transmission:parser_entry_point"
    - "nomad_measurements.quantumdesign:eto_schema"
    - "nomad_measurements.quantumdesign:act_schema"
    - "nomad_measurements.quantumdesign:acms_schema"
    - "nomad_measurements.quantumdesign:eto_parser"
    - "nomad_measurements.quantumdesign:act_parser"
    - "nomad_measurements.quantumdesign:acms_parser"
    - "nomad_measurements.quantumdesign:sequence_parser"

Development

This code is currently under development and for installing and contributing you should clone the repository:

git clone [e-mail]:FAIRmat-NFDI/nomad-measurements.git
cd nomad-measurements

And install the package in editable mode with the development ('dev') dependencies:

pip install -e .[dev] --index-url https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple