diff --git a/README.md b/README.md index 01890da6b44d1333c5d9eb97507bf91d564abc2b..a6401d70282fa8500fb445d171a65f3fc949a14b 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 quantum-espresso please provide at least the files from this table if applicable to your +For QUANTUM ESPRESSO please provide at least the files from this table if applicable to your calculations (remember that you can provide more files if you want): |Filename| Description| @@ -55,12 +55,12 @@ 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() @@ -82,3 +82,5 @@ pip install -e parser-quantum-espresso ``` 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..8efaa57de14729182a69844a5c0b4749aa7d987d --- /dev/null +++ b/metadata.yaml @@ -0,0 +1,13 @@ +codeLabel: QUANTUM ESPRESSO +codeLabelStyle: All in capitals, separated by space +codeUrl: http://www.quantum-espresso.org/ +parserDirName: dependencies/parsers/quantum-espresso/ +parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-quantum-espresso +parserSpecific: '' +tableOfFiles: | + |Filename| Description| + |---|---| + |`<text_file>`|**Mainfile:** a plain text file w/arbitrary name. \ + One of the top lines must contain '`Program PWSCF.*starts`', \ + where '`.*`' means an arbitrary number '`*`' of arbitrary \ + characters '`.`'|" diff --git a/metadata.yml b/metadata.yml deleted file mode 100644 index 964dfa8aaec82523d8a24b8cbe56fa445dec2e5a..0000000000000000000000000000000000000000 --- a/metadata.yml +++ /dev/null @@ -1,13 +0,0 @@ -code-label: QUANTUM ESPRESSO -code-label-style: All in capitals, separated by space -code-url: http://www.quantum-espresso.org/ -parser-dir-name: dependencies/parsers/quantum-espresso/ -parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-quantum-espresso -parser-specific: '' -table-of-files: | - |Filename| Description| - |---|---| - |`<text_file>`|**Mainfile:** a plain text file w/arbitrary name. \ - One of the top lines must contain '`Program PWSCF.*starts`', \ - where '`.*`' means an arbitrary number '`*`' of arbitrary \ - characters '`.`'|"