diff --git a/README.md b/README.md index f201b16744864e03a0e7d9ab8ae9a8a7ba2415df..3efec9342ef53a0044266d33cb0729e1eea7a2a1 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 band please provide at least the files from this table if applicable to your +For BAND 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-band ``` 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..1c4b716620448d5fdc8fa64484906c08d9e5ee44 --- /dev/null +++ b/metadata.yaml @@ -0,0 +1,7 @@ +codeLabel: BAND +codeLabelStyle: all in capitals +codeUrl: https://www.scm.com/product/band_periodicdft/ +parserDirName: dependencies/parsers/band/ +parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-band +parserSpecific: '' +tableOfFiles: '' diff --git a/metadata.yml b/metadata.yml deleted file mode 100644 index 20422ed97604ec7b1c33bdffcd12884f18766ab3..0000000000000000000000000000000000000000 --- a/metadata.yml +++ /dev/null @@ -1,7 +0,0 @@ -code-label: BAND -code-label-style: all in capitals -code-url: https://www.scm.com/product/band_periodicdft/ -parser-dir-name: dependencies/parsers/band/ -parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-band -parser-specific: '' -table-of-files: ''