From 5eb087b3ab79f2353a8412a8eecf188b31427298 Mon Sep 17 00:00:00 2001 From: temok-mx <temok.mx@gmail.com> Date: Fri, 11 Sep 2020 17:37:42 +0200 Subject: [PATCH] Further update of README.md; mv metadata.yml -> metadata.yaml --- README.md | 10 ++++++---- metadata.yaml | 7 +++++++ metadata.yml | 7 ------- 3 files changed, 13 insertions(+), 11 deletions(-) create mode 100644 metadata.yaml delete mode 100644 metadata.yml diff --git a/README.md b/README.md index a7effca..3bdefcf 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 0000000..31adc40 --- /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 e41c889..0000000 --- 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: '' -- GitLab