diff --git a/README.md b/README.md index e4c66026505ee5bdd5b2d055e83a760b0169540b..02bc40f635c86cdb444846b6b1731995078c0213 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 amber please provide at least the files from this table if applicable to your +For Amber 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 +76,8 @@ pip install -e parser-amber ``` Running the parser now, will use the parser's Python code from the clone project. + +--- +## Parser Specific +The Amber parser supports the SANDER and PMEMD Molecular Dynamics codes. + diff --git a/metadata.yaml b/metadata.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1423fa698531707cdb38ab54c62411f03560d793 --- /dev/null +++ b/metadata.yaml @@ -0,0 +1,8 @@ +codeLabel: Amber +codeLabelStyle: only first character in capitals +codeUrl: http://ambermd.org/ +parserDirName: dependencies/parsers/amber/ +parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-amber +parserSpecific: | + The Amber parser supports the SANDER and PMEMD Molecular Dynamics codes. +tableOfFiles: '' diff --git a/metadata.yml b/metadata.yml deleted file mode 100644 index ad6129b9712ce3809d855b40afbf51f44ca2f11e..0000000000000000000000000000000000000000 --- a/metadata.yml +++ /dev/null @@ -1,8 +0,0 @@ -code-label: Amber -code-label-style: only first character in capitals -code-url: http://ambermd.org/ -parser-dir-name: dependencies/parsers/amber/ -parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-amber -parser-specific: | - The Amber parser supports the SANDER and PMEMD Molecular Dynamics codes. -table-of-files: ''