diff --git a/README.md b/README.md index 74a149635f692d13b2f18878cd8ae1d9ea2c82eb..7c8828574dab7cbdf4842f1feeebe16944bcb891 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 molcas please provide at least the files from this table if applicable to your +For Molcas 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-molcas ``` 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..b2cdee5892457da056e613488342c642121d1a33 --- /dev/null +++ b/metadata.yaml @@ -0,0 +1,7 @@ +codeLabel: Molcas +codeLabelStyle: 'Capitals: M; also seen all in capitals' +codeUrl: http://molcas.org/ +parserDirName: dependencies/parsers/molcas/ +parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-molcas +parserSpecific: '' +tableOfFiles: '' diff --git a/metadata.yml b/metadata.yml deleted file mode 100644 index 37772f61f2a53075953f97e9e39e6e9d1fc8de46..0000000000000000000000000000000000000000 --- a/metadata.yml +++ /dev/null @@ -1,7 +0,0 @@ -code-label: Molcas -code-label-style: 'Capitals: M; also seen all in capitals' -code-url: http://molcas.org/ -parser-dir-name: dependencies/parsers/molcas/ -parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-molcas -parser-specific: '' -table-of-files: ''