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Commit 86720f57 authored by temok-mx's avatar temok-mx
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Further update of README.md; mv metadata.yml -> metadata.yaml

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