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nomad-lab
parser-openkim
Commits
4c9ffd8c
Commit
4c9ffd8c
authored
Sep 11, 2020
by
temok-mx
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Further update of README.md; mv metadata.yml -> metadata.yaml
parent
c60ba803
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13 additions
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11 deletions
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README.md
README.md
+6
-4
metadata.yaml
metadata.yaml
+7
-0
metadata.yml
metadata.yml
+0
-7
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README.md
View file @
4c9ffd8c
...
...
@@ -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 open
kim
please provide at least the files from this table if applicable to your
For open
KIM
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-openkim
```
Running the parser now, will use the parser's Python code from the clone project.
metadata.yaml
0 → 100644
View file @
4c9ffd8c
codeLabel
:
openKIM
codeLabelStyle
:
'
Capitals:
K,I,M'
codeUrl
:
https://openkim.org/
parserDirName
:
dependencies/parsers/openkim/
parserGitUrl
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-openkim
parserSpecific
:
'
'
tableOfFiles
:
'
'
metadata.yml
deleted
100644 → 0
View file @
c60ba803
code-label
:
openKIM
code-label-style
:
'
Capitals:
K,I,M'
code-url
:
https://openkim.org/
parser-dir-name
:
dependencies/parsers/openkim/
parser-git-url
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-openkim
parser-specific
:
'
'
table-of-files
:
'
'
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