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This is an archived project. Repository and other project resources are read-only.
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nomad-lab
parser-gaussian
Commits
fa88a70b
Commit
fa88a70b
authored
4 years ago
by
temok-mx
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Further update of README.md; mv metadata.yml -> metadata.yaml
parent
22997a30
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README.md
+6
-4
6 additions, 4 deletions
README.md
metadata.yaml
+7
-0
7 additions, 0 deletions
metadata.yaml
metadata.yml
+0
-7
0 additions, 7 deletions
metadata.yml
with
13 additions
and
11 deletions
README.md
+
6
−
4
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fa88a70b
...
@@ -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
g
aussian please provide at least the files from this table if applicable to your
For
G
aussian 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 +76,5 @@ pip install -e parser-gaussian
...
@@ -76,3 +76,5 @@ pip install -e parser-gaussian
```
```
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.
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metadata.yaml
0 → 100644
+
7
−
0
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fa88a70b
codeLabel
:
Gaussian
codeLabelStyle
:
'
Capitals:
G'
codeUrl
:
http://gaussian.com
parserDirName
:
dependencies/parsers/gaussian/
parserGitUrl
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gaussian
parserSpecific
:
'
'
tableOfFiles
:
'
'
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metadata.yml
deleted
100644 → 0
+
0
−
7
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22997a30
code-label
:
Gaussian
code-label-style
:
'
Capitals:
G'
code-url
:
http://gaussian.com
parser-dir-name
:
dependencies/parsers/gaussian/
parser-git-url
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gaussian
parser-specific
:
'
'
table-of-files
:
'
'
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