diff --git a/README.md b/README.md index 571bb4d186e2df48cd418bfa9b0e6f26ccc2f51f..1e09f83050589aee4dcfea8d154089e4f468d601 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 gpaw please provide at least the files from this table if applicable to your +For GPAW 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-gpaw ``` 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..2503ccaa88a10358280150fdecec76969d3f718e --- /dev/null +++ b/metadata.yaml @@ -0,0 +1,7 @@ +codeLabel: GPAW +codeLabelStyle: All in capitals +codeUrl: https://wiki.fysik.dtu.dk/gpaw/ +parserDirName: dependencies/parsers/gpaw/ +parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gpaw +parserSpecific: '' +tableOfFiles: '' diff --git a/metadata.yml b/metadata.yml deleted file mode 100644 index 7eec850765a4fb2994f4b89a409f2f89403e7598..0000000000000000000000000000000000000000 --- a/metadata.yml +++ /dev/null @@ -1,7 +0,0 @@ -code-label: GPAW -code-label-style: All in capitals -code-url: https://wiki.fysik.dtu.dk/gpaw/ -parser-dir-name: dependencies/parsers/gpaw/ -parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gpaw -parser-specific: '' -table-of-files: ''