From 10fce35ed127f3732437d595fb5cb9b28dcafecd 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 | 25 +++++++++++++++++++++----
metadata.yml => metadata.yaml | 14 +++++++-------
2 files changed, 28 insertions(+), 11 deletions(-)
rename metadata.yml => metadata.yaml (76%)
diff --git a/README.md b/README.md
index c7b209b..6ae65a8 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 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):
@@ -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 +76,20 @@ pip install -e parser-castep
```
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)
+
diff --git a/metadata.yml b/metadata.yaml
similarity index 76%
rename from metadata.yml
rename to metadata.yaml
index c583633..39d3eb7 100644
--- a/metadata.yml
+++ b/metadata.yaml
@@ -1,9 +1,9 @@
-code-label: CASTEP
-code-label-style: all in capitals
-code-url: http://www.castep.org/
-parser-dir-name: dependencies/parsers/castep/
-parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-castep
-parser-specific: |
+codeLabel: CASTEP
+codeLabelStyle: all in capitals
+codeUrl: http://www.castep.org/
+parserDirName: dependencies/parsers/castep/
+parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-castep
+parserSpecific: |
### 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/*/`.
@@ -18,4 +18,4 @@ parser-specific: |
"Si2.castep_b_v_2" --> Band Structure Calculation (medium verbosity)
"Si2.castep_b_v_3" --> Band Structure Calculation (maximum verbosity)
-table-of-files: ''
+tableOfFiles: ''
--
GitLab