diff --git a/README.md b/README.md index cd68b54260bd7484606e06cd400d8b09cfa78ee8..790cf567f6d2b33a066a6d134fe68866f161c111 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 gromos please provide at least the files from this table if applicable to your +For GROMOS 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-gromos ``` 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..42cf0d9a0ff8ce9160b26c0f6dfdd2ff84db989e --- /dev/null +++ b/metadata.yaml @@ -0,0 +1,7 @@ +codeLabel: GROMOS +codeLabelStyle: All in capitals +codeUrl: http://www.gromos.net/ +parserDirName: dependencies/parsers/gromos/ +parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gromos +parserSpecific: '' +tableOfFiles: '' diff --git a/metadata.yml b/metadata.yml deleted file mode 100644 index 1889399a266862fe1a16936ab90e430a6435971d..0000000000000000000000000000000000000000 --- a/metadata.yml +++ /dev/null @@ -1,7 +0,0 @@ -code-label: GROMOS -code-label-style: All in capitals -code-url: http://www.gromos.net/ -parser-dir-name: dependencies/parsers/gromos/ -parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gromos -parser-specific: '' -table-of-files: ''