Skip to content
Snippets Groups Projects
Commit fa88a70b authored by temok-mx's avatar temok-mx
Browse files

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

parent 22997a30
No related branches found
No related tags found
No related merge requests found
...@@ -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 gaussian please provide at least the files from this table if applicable to your For Gaussian 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-gaussian ...@@ -76,3 +76,5 @@ pip install -e parser-gaussian
``` ```
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: Gaussian
codeLabelStyle: 'Capitals: G'
codeUrl: http://gaussian.com
parserDirName: dependencies/parsers/gaussian/
parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gaussian
parserSpecific: ''
tableOfFiles: ''
code-label: Gaussian
code-label-style: 'Capitals: G'
code-url: http://gaussian.com
parser-dir-name: dependencies/parsers/gaussian/
parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gaussian
parser-specific: ''
table-of-files: ''
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment