Commit 7d911fa1 authored by Markus Scheidgen's avatar Markus Scheidgen

Converted the photoemission skeleton in a general skeleton parser.

parent d8414907
......@@ -53,7 +53,7 @@ lib/
# Setuptools install folder
# parser-photoemission
# parser-skeleton
## About
This is not a real parser, its a skeleton for parsers. To write you own parsers, its
best to fork this skeleton and use it as a template.
## Setup and run example
We are currently targeting Python 3.6
We are currently targeting Python 3.6. Some nomad dependencies might still have problems
with 3.7++. It will definitely not work with 2.x.
Best use a virtual environment:
......@@ -12,20 +18,44 @@ source .pyenv/bin/activate
Clone and install the nomad infrastructure and the necessary dependencies (including this parser)
git clone --branch photoemission nomad
git clone nomad
git submodule update --init
pip install -r requirements.txt
./ -e
Fork the this project, e.g. [gitlab](
Rename your fork in its settings/advanced and move it to the nomad-lab namespace.
Add your parser to the nomad project on a separate branch:
git checkout -b your-parser-name
git submodule add dependencies/parsers/your-parser-name
Do the necessary changes:
- []( Change the project metadata
- [skeletonparser](skeletonparser): Change the directory name
- [skeletonparser/](skeletonparser/ Implement your parser, change the class names
- [skeletonparser/](skeletonparser/ Change the module/class names
- [skeletonparser/skeleton.nomadmetainfo.json](skeletonparser/skeleton.nomadmetainfo.json): Change the name, add your metadata definitions.
- []( Change this readme accordingly.
To run the parser:
cd nomad/dependencies/parser/photoemission
python -m photoemissionparser <test_file>
cd nomad/dependencies/parsers/your-parsername
python -m your-parser-pythonpackage <test_file>
## Docs
[nomad@fairdi, tmp.](
[nomad@fairdi, tmp.](
## FAQ
For any questions, please open issues (regarding parser development and using this skeleton)
in this [parser-skeleton project](
We will compile a FAQ from your issues.
"type": "nomad_meta_info_1_0",
"description": "Public experimental material science meta info, not specific to any experimental method",
"metaInfos": [ {
"description": "Root section that contains all information about an experiment",
"kindStr": "type_section",
"name": "section_root",
"superNames": []
}, {
"description": "Contains information relating to an archive.",
"name": "experiment_location",
"dtypeStr": "C",
"superNames": ["section_root"]
......@@ -16,10 +16,10 @@ from setuptools import setup, find_packages
def main():
name='skeletonparser', # replace with new name for parser's python package
description='NOMAD parser implementation for photoemission experiment files.',
description='A skeleton NOMAD parser implementation.', # change accordingly
author='', # add your names
license='APACHE 2.0',
# Copyright 2016-2018 R. Patrick Xian
# Copyright 2016-2018 Markus Scheidgen
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
......@@ -13,6 +13,10 @@
import sys
import os.path
import json
import ase
import numpy as np
from datetime import datetime
from nomadcore.simple_parser import SimpleMatcher
from nomadcore.baseclasses import ParserInterface, AbstractBaseParser
......@@ -20,16 +24,21 @@ from nomadcore.baseclasses import ParserInterface, AbstractBaseParser
from nomad.parsing import LocalBackend
class PhotoemissionParserInterface(ParserInterface):
class SkeletonParserInterface(ParserInterface):
def get_metainfo_filename(self):
""" The parser specific metainfo. This file must be part of the nomad-meta-info. """
return os.path.join(os.path.dirname(__file__), 'photoemission.nomadmetainfo.json')
The parser specific metainfo. To include other metadata definitions, use
the 'dependencies' key to refer to other local nomadmetainfo.json files or
to nomadmetainfo.json files that are part of the general nomad-meta-info
submodule (i.e. ``dependencies/nomad-meta-info``).
return os.path.join(os.path.dirname(__file__), 'skeleton.nomadmetainfo.json')
def get_parser_info(self):
""" Basic info about parser used in archive data and logs. """
return {
'name': 'vaspoutcar_parser',
'name': 'you parser name',
'version': '1.0.0'
......@@ -39,13 +48,42 @@ class PhotoemissionParserInterface(ParserInterface):
def setup_main_parser(self, _):
""" Setup the actual parser (behind this interface) """
self.main_parser = PhotoemissionParser(self.parser_context)
self.main_parser = SkeletonParser(self.parser_context)
class PhotoemissionParser(AbstractBaseParser):
class SkeletonParser(AbstractBaseParser):
def parse(self, filepath):
backend = self.parser_context.super_backend
root_gid = backend.openSection('section_root')
backend.addValue('experiment_location', 'here...')
backend.closeSection('section_root', root_gid)
with open(filepath, 'rt') as f:
data = json.load(f)
# You need to open sections before you can add values or sub sections to it.
# The returned 'gid' can be used to reference a specific section if multiple
# sections of the same type are opened.
root_gid = backend.openSection('section_experiment')
# Values are added to the open section of the given metadata definitions. In
# the following case 'experiment_location' is a quantity of 'section_experiment'.
# When multiple sections of the same type (e.g. 'section_experiment') are open,
# you can use the 'gid' as an additional argument.
backend.addValue('experiment_location', data.get('location'))
# Values do not necessarely have to be read from the parsed file.
backend.addValue('experiment_method_name', data.get('method', 'Bare eyes'))
# The backend will check the type of the given value agains the metadata definition.
backend.addValue('experiment_time', int(datetime.strptime(data.get('date'), '%d.%M.%Y').timestamp()))
# Subsections work like before. The parent section must still be open.
sample_gid = backend.openSection('section_sample')
backend.addValue('sample_chemical_name', data.get('sample_chemical'))
backend.addValue('sample_chemical_formula', data.get('sample_formula'))
backend.addValue('sample_temperature', data.get('sample_temp'))
atoms = set(ase.Atoms(data.get('sample_formula')).get_chemical_symbols())
# To add arrays (vectors, matrices, etc.) use addArrayValues and provide a
# numpy array. The shape of the numpy array must match the shape defined in
# the respective metadata definition.
backend.addArrayValues('sample_atom_labels', np.array(list(atoms)))
# Close sections in the reverse order.
backend.closeSection('section_sample', sample_gid)
backend.closeSection('section_experiment', root_gid)
# Copyright 2016-2018 R. Patrick Xian
# Copyright 2016-2018 Markus Scheidgen
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
......@@ -14,13 +14,13 @@
import sys
from nomad.parsing import LocalBackend
from photoemissionparser import PhotoemissionParserInterface
from skeletonparser import SkeletonParserInterface
if __name__ == "__main__":
# instantiate the parser via its interface with a LocalBackend
parser = PhotoemissionParserInterface(backend=LocalBackend)
parser = SkeletonParserInterface(backend=LocalBackend)
# call the actual parsing with the given mainfile
# print the results stored in the LocalBackend
sys.stdout, pretty=True, root_sections=['section_root'])
sys.stdout, pretty=True, root_sections=['section_experiment'])
"type": "nomad_meta_info_1_0",
"description": "Parser specific metadata definitions.",
"metaInfos": [
"description": "Contains information relating to an archive.",
"name": "experiment_location",
"dtypeStr": "C",
"superNames": ["section_experiment"]
"type":"skeleton experimental metadata format 1.0",
\ No newline at end of file
# Copyright 2016-2018 Markus Scheidgen
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# See the License for the specific language governing permissions and
# limitations under the License.
import random
import time
import zipfile
import json
import sys
if __name__ == '__main__':
count = int(sys.argv[1])
zipfile_name = sys.argv[2]
atoms =
low_numbers_for_atoms = [1, 1, 2, 2, 2, 2, 2, 3, 3, 4]
methods = ['human eye examination', 'optical microscopes', 'TEM', 'photonemission', 'spectroscopy']
locations = ['FHI', 'HU Berlin', 'Desy', 'ACME']
chemical_names = ['super gue', 'dilithium', 'unoptanium', 'graphene 2.0', 'ducktape']
now = int(time.time())
for i in range(0, count + 1):
with zipfile.ZipFile(zipfile_name, 'w') as zf:
formula = []
for _ in range(0, random.choice(low_numbers_for_atoms)):
formula.append('%s%d' % (random.choice(atoms), random.choice(low_numbers_for_atoms)))
data = dict(
type='skeleton experimental metadata format 1.0',
date=time.strftime('%d.%M.%Y', time.localtime(random.uniform(0, now))),
sample_temp=random.uniform(0, 6000)
with'experiment_%d/data.json' % i, 'w') as f:
f.write(bytes(json.dumps(data, indent=4), 'utf-8'))
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