diff --git a/README.md b/README.md index f61cafebf04a505bca20b2ce513802fc0178cd72..6cfef8cf960fb7dd3c2b5db0af7175e728e4d9a8 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 dftbplus please provide at least the files from this table if applicable to your +For DFTB+ 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-dftbplus ``` 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..b2ba2e289b0a4ee98ea8a56795ab9a0617205fdc --- /dev/null +++ b/metadata.yaml @@ -0,0 +1,7 @@ +codeLabel: DFTB+ +codeLabelStyle: all in capitals; use + instead of word +codeUrl: http://www.dftbplus.org/ +parserDirName: dependencies/parsers/dftbplus/ +parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-dftb-plus +parserSpecific: '' +tableOfFiles: '' diff --git a/metadata.yml b/metadata.yml deleted file mode 100644 index 73fa4a79a1748615b69370d678d2fcda03952c71..0000000000000000000000000000000000000000 --- a/metadata.yml +++ /dev/null @@ -1,7 +0,0 @@ -code-label: DFTB+ -code-label-style: all in capitals; use + instead of word -code-url: http://www.dftbplus.org/ -parser-dir-name: dependencies/parsers/dftbplus/ -parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-dftb-plus -parser-specific: '' -table-of-files: ''