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nomad-lab
parser-namd
Commits
86720f57
Commit
86720f57
authored
Sep 11, 2020
by
temok-mx
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Further update of README.md; mv metadata.yml -> metadata.yaml
parent
ea010d35
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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 @
86720f57
...
...
@@ -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
namd
please provide at least the files from this table if applicable to your
For
NAMD
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-namd
```
Running the parser now, will use the parser's Python code from the clone project.
metadata.yaml
0 → 100644
View file @
86720f57
codeLabel
:
NAMD
codeLabelStyle
:
All in capitals
codeUrl
:
http://www.ks.uiuc.edu/Research/namd/
parserDirName
:
dependencies/parsers/namd/
parserGitUrl
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-namd
parserSpecific
:
'
'
tableOfFiles
:
'
'
metadata.yml
deleted
100644 → 0
View file @
ea010d35
code-label
:
NAMD
code-label-style
:
All in capitals
code-url
:
http://www.ks.uiuc.edu/Research/namd/
parser-dir-name
:
dependencies/parsers/namd/
parser-git-url
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-namd
parser-specific
:
'
'
table-of-files
:
'
'
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