diff --git a/README.md b/README.md index f2d6007c3caa60518d15821831b14dd4a1b633d8..93232dd454bc7ae3855c7be897cc76eec939f7a0 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 cpmd please provide at least the files from this table if applicable to your +For CPMD 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-cpmd ``` 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..0b692d08aac306a5c89f570d2a62a95a5b3f1b5f --- /dev/null +++ b/metadata.yaml @@ -0,0 +1,7 @@ +codeLabel: CPMD +codeLabelStyle: all in capitals +codeUrl: https://www.cpmd.org/ +parserDirName: dependencies/parsers/cpmd/ +parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-cpmd +parserSpecific: '' +tableOfFiles: '' diff --git a/metadata.yml b/metadata.yml deleted file mode 100644 index b6bc03c0928d45a5c72f49600f8ce14f06185292..0000000000000000000000000000000000000000 --- a/metadata.yml +++ /dev/null @@ -1,7 +0,0 @@ -code-label: CPMD -code-label-style: all in capitals -code-url: https://www.cpmd.org/ -parser-dir-name: dependencies/parsers/cpmd/ -parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-cpmd -parser-specific: '' -table-of-files: ''