diff --git a/README.md b/README.md index dcb88f10dea001390002914f16d5b04aa973b61e..bac453a8e61a6b5fc14ed816395d8b2308306595 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 orca please provide at least the files from this table if applicable to your +For ORCA 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-orca ``` 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..d5d1023b1c32dcf2bab41e43fbc2c6af895e5659 --- /dev/null +++ b/metadata.yaml @@ -0,0 +1,7 @@ +codeLabel: ORCA +codeLabelStyle: All in capitals +codeUrl: https://www.faccts.de/orca/ +parserDirName: dependencies/parsers/orca/ +parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-orca +parserSpecific: '' +tableOfFiles: '' diff --git a/metadata.yml b/metadata.yml deleted file mode 100644 index baaa308e9a1cbad756c6c570fa9bed041375f613..0000000000000000000000000000000000000000 --- a/metadata.yml +++ /dev/null @@ -1,7 +0,0 @@ -code-label: ORCA -code-label-style: All in capitals -code-url: https://www.faccts.de/orca/ -parser-dir-name: dependencies/parsers/orca/ -parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-orca -parser-specific: '' -table-of-files: ''