Commit afdd0231 authored by temok-mx's avatar temok-mx

Further update of README.md; mv metadata.yml -> metadata.yaml

parent 40106567
......@@ -13,7 +13,7 @@ in the same directory as files that also belong to that entry. Parsers
might also read information from these auxillary files. This way you can add more files
to an entry, even if the respective parser/code might not directly support it.
For molcas please provide at least the files from this table if applicable to your
For Molcas please provide at least the files from this table if applicable to your
calculations (remember that you can provide more files if you want):
......@@ -49,12 +49,12 @@ import sys
from nomad.cli.parse import parse, normalize_all
# match and run the parser
backend = parse(sys.argv[1])
archive = parse(sys.argv[1])
# run all normalizers
normalize_all(backend)
normalize_all(archive)
# get the 'main section' section_run as a metainfo object
section_run = backend.resource.contents[0].section_run[0]
section_run = archive.section_run[0]
# get the same data as JSON serializable Python dict
python_dict = section_run.m_to_dict()
......@@ -76,3 +76,5 @@ pip install -e parser-molcas
```
Running the parser now, will use the parser's Python code from the clone project.
codeLabel: Molcas
codeLabelStyle: 'Capitals: M; also seen all in capitals'
codeUrl: http://molcas.org/
parserDirName: dependencies/parsers/molcas/
parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-molcas
parserSpecific: ''
tableOfFiles: ''
code-label: Molcas
code-label-style: 'Capitals: M; also seen all in capitals'
code-url: http://molcas.org/
parser-dir-name: dependencies/parsers/molcas/
parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-molcas
parser-specific: ''
table-of-files: ''
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