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nomad-lab
parser-nwchem
Commits
234b92ed
Commit
234b92ed
authored
Sep 11, 2020
by
temok-mx
Browse files
Further update of README.md; mv metadata.yml -> metadata.yaml
parent
c8e8fc14
Changes
3
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README.md
View file @
234b92ed
...
...
@@ -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
nwc
hem please provide at least the files from this table if applicable to your
For
NWC
hem 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-nwchem
```
Running the parser now, will use the parser's Python code from the clone project.
metadata.yaml
0 → 100644
View file @
234b92ed
codeLabel
:
NWChem
codeLabelStyle
:
'
Capitals:
N,
W,
C'
codeUrl
:
https://nwchemgit.github.io/
parserDirName
:
dependencies/parsers/nwchem/
parserGitUrl
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-nwchem
parserSpecific
:
'
'
tableOfFiles
:
'
'
metadata.yml
deleted
100644 → 0
View file @
c8e8fc14
code-label
:
NWChem
code-label-style
:
'
Capitals:
N,
W,
C'
code-url
:
https://nwchemgit.github.io/
parser-dir-name
:
dependencies/parsers/nwchem/
parser-git-url
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-nwchem
parser-specific
:
'
'
table-of-files
:
'
'
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