diff --git a/README.md b/README.md index 0b68ba1c3753dffd3083b54120604d95992641aa..8456927ad808f3f2f50d338eff848d6e317a9c50 100644 --- a/README.md +++ b/README.md @@ -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 onetep please provide at least the files from this table if applicable to your +For ONETEP 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-onetep ``` Running the parser now, will use the parser's Python code from the clone project. + + diff --git a/metadata.yaml b/metadata.yaml new file mode 100644 index 0000000000000000000000000000000000000000..c47a0139e7e5096a100caede4001ab12ee51f6bf --- /dev/null +++ b/metadata.yaml @@ -0,0 +1,7 @@ +codeLabel: ONETEP +codeLabelStyle: All in capitals +codeUrl: https://www.onetep.org/ +parserDirName: dependencies/parsers/onetep/ +parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-onetep +parserSpecific: '' +tableOfFiles: '' diff --git a/metadata.yml b/metadata.yml deleted file mode 100644 index 88229b0cd171ecce93373de6c1ea2790e11778c4..0000000000000000000000000000000000000000 --- a/metadata.yml +++ /dev/null @@ -1,7 +0,0 @@ -code-label: ONETEP -code-label-style: All in capitals -code-url: https://www.onetep.org/ -parser-dir-name: dependencies/parsers/onetep/ -parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-onetep -parser-specific: '' -table-of-files: ''