diff --git a/README.md b/README.md index fd9779fd64f275c58f5ac8fad1dada93ea7f0e9f..03045edc51228bb88cccbaf5840981bff820eed8 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 dl-poly please provide at least the files from this table if applicable to your +For DL_POLY 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-dl-poly ``` 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..19c651bacbc9c52d94d6835d75883bb155eeb91f --- /dev/null +++ b/metadata.yaml @@ -0,0 +1,7 @@ +codeLabel: DL_POLY +codeLabelStyle: all capitals and underscore, not dash (minus) +codeUrl: https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx +parserDirName: dependencies/parsers/dl-poly/ +parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-dl-poly +parserSpecific: '' +tableOfFiles: '' diff --git a/metadata.yml b/metadata.yml deleted file mode 100644 index 6e93e3dd709728603c618c7f55df54b090481244..0000000000000000000000000000000000000000 --- a/metadata.yml +++ /dev/null @@ -1,7 +0,0 @@ -code-label: DL_POLY -code-label-style: all capitals and underscore, not dash (minus) -code-url: https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx -parser-dir-name: dependencies/parsers/dl-poly/ -parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-dl-poly -parser-specific: '' -table-of-files: ''