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Commit 10fce35e authored by temok-mx's avatar temok-mx
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Further update of README.md; mv metadata.yml -> metadata.yaml

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...@@ -13,7 +13,7 @@ in the same directory as files that also belong to that entry. Parsers ...@@ -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 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. to an entry, even if the respective parser/code might not directly support it.
For castep please provide at least the files from this table if applicable to your For CASTEP please provide at least the files from this table if applicable to your
calculations (remember that you can provide more files if you want): calculations (remember that you can provide more files if you want):
...@@ -49,12 +49,12 @@ import sys ...@@ -49,12 +49,12 @@ import sys
from nomad.cli.parse import parse, normalize_all from nomad.cli.parse import parse, normalize_all
# match and run the parser # match and run the parser
backend = parse(sys.argv[1]) archive = parse(sys.argv[1])
# run all normalizers # run all normalizers
normalize_all(backend) normalize_all(archive)
# get the 'main section' section_run as a metainfo object # 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 # get the same data as JSON serializable Python dict
python_dict = section_run.m_to_dict() python_dict = section_run.m_to_dict()
...@@ -76,3 +76,20 @@ pip install -e parser-castep ...@@ -76,3 +76,20 @@ pip install -e parser-castep
``` ```
Running the parser now, will use the parser's Python code from the clone project. Running the parser now, will use the parser's Python code from the clone project.
---
## Parser Specific
### CASTEP output examples
[Note: The list below is much shorter than the existing examples]
A few output files to test the parser are provided in the directory `castep/test/examples/*/`.
FILE NAME | FILE DESCRIPTION
__________________|___________________________________________________
"Si2.castep_v_1" --> Single Point Calculation (minimum verbosity)
"Si2.castep_v_2" --> Single Point Calculation (medium verbosity)
"Si2.castep_v_3" --> Single Point Calculation (maximum verbosity)
"Si2.castep_b_v_1" --> Band Structure Calculation (minimum verbosity)
"Si2.castep_b_v_2" --> Band Structure Calculation (medium verbosity)
"Si2.castep_b_v_3" --> Band Structure Calculation (maximum verbosity)
code-label: CASTEP codeLabel: CASTEP
code-label-style: all in capitals codeLabelStyle: all in capitals
code-url: http://www.castep.org/ codeUrl: http://www.castep.org/
parser-dir-name: dependencies/parsers/castep/ parserDirName: dependencies/parsers/castep/
parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-castep parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-castep
parser-specific: | parserSpecific: |
### CASTEP output examples ### CASTEP output examples
[Note: The list below is much shorter than the existing examples] [Note: The list below is much shorter than the existing examples]
A few output files to test the parser are provided in the directory `castep/test/examples/*/`. A few output files to test the parser are provided in the directory `castep/test/examples/*/`.
...@@ -18,4 +18,4 @@ parser-specific: | ...@@ -18,4 +18,4 @@ parser-specific: |
"Si2.castep_b_v_2" --> Band Structure Calculation (medium verbosity) "Si2.castep_b_v_2" --> Band Structure Calculation (medium verbosity)
"Si2.castep_b_v_3" --> Band Structure Calculation (maximum verbosity) "Si2.castep_b_v_3" --> Band Structure Calculation (maximum verbosity)
table-of-files: '' tableOfFiles: ''
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