diff --git a/README.md b/README.md index da0a5a99e0bfc40eb7ba64cae2db13d33bf9dfea..f80bd718baae23e4b7e9afaa75ec26d5c88397ac 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 gaussian please provide at least the files from this table if applicable to your +For Gaussian 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-gaussian ``` 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..8617914f24063338ce77e543148852ef828795b2 --- /dev/null +++ b/metadata.yaml @@ -0,0 +1,7 @@ +codeLabel: Gaussian +codeLabelStyle: 'Capitals: G' +codeUrl: http://gaussian.com +parserDirName: dependencies/parsers/gaussian/ +parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gaussian +parserSpecific: '' +tableOfFiles: '' diff --git a/metadata.yml b/metadata.yml deleted file mode 100644 index ff083a281b089fb68bcab7121ebe1df13233ec00..0000000000000000000000000000000000000000 --- a/metadata.yml +++ /dev/null @@ -1,7 +0,0 @@ -code-label: Gaussian -code-label-style: 'Capitals: G' -code-url: http://gaussian.com -parser-dir-name: dependencies/parsers/gaussian/ -parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gaussian -parser-specific: '' -table-of-files: ''