diff --git a/README.md b/README.md index a7effcadece180551b71f42bc0a6a2b840ce4fb6..3bdefcf3ea93c902043f602f8880868f21b58bc6 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 bigdft please provide at least the files from this table if applicable to your +For BigDFT 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-bigdft ``` 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..31adc400930b20ab7201f98b500f5cf3a67a7eec --- /dev/null +++ b/metadata.yaml @@ -0,0 +1,7 @@ +codeLabel: BigDFT +codeLabelStyle: 'Capitals: B,D,F,T,' +codeUrl: http://bigdft.org/ +parserDirName: dependencies/parsers/bigdft/ +parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-bigdft +parserSpecific: '' +tableOfFiles: '' diff --git a/metadata.yml b/metadata.yml deleted file mode 100644 index e41c889c4acbd19a4bd9816544ddd970fbc02c1a..0000000000000000000000000000000000000000 --- a/metadata.yml +++ /dev/null @@ -1,7 +0,0 @@ -code-label: BigDFT -code-label-style: 'Capitals: B,D,F,T,' -code-url: http://bigdft.org/ -parser-dir-name: dependencies/parsers/bigdft/ -parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-bigdft -parser-specific: '' -table-of-files: ''