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nomad-lab
parser-quantum-espresso
Commits
08a51152
Commit
08a51152
authored
Sep 11, 2020
by
temok-mx
Browse files
Further update of README.md; mv metadata.yml -> metadata.yaml
parent
f37b3ad4
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2
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README.md
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08a51152
...
...
@@ -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
quantum-espresso
please provide at least the files from this table if applicable to your
For
QUANTUM ESPRESSO
please provide at least the files from this table if applicable to your
calculations (remember that you can provide more files if you want):
|Filename| Description|
...
...
@@ -55,12 +55,12 @@ 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
()
...
...
@@ -82,3 +82,5 @@ pip install -e parser-quantum-espresso
```
Running the parser now, will use the parser's Python code from the clone project.
metadata.yml
→
metadata.y
a
ml
View file @
08a51152
code
-l
abel
:
QUANTUM ESPRESSO
code
-l
abel
-s
tyle
:
All in capitals, separated by space
code
-u
rl
:
http://www.quantum-espresso.org/
parser
-dir-n
ame
:
dependencies/parsers/quantum-espresso/
parser
-git-u
rl
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-quantum-espresso
parser
-s
pecific
:
'
'
table
-of-f
iles
:
|
code
L
abel
:
QUANTUM ESPRESSO
code
L
abel
S
tyle
:
All in capitals, separated by space
code
U
rl
:
http://www.quantum-espresso.org/
parser
DirN
ame
:
dependencies/parsers/quantum-espresso/
parser
GitU
rl
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-quantum-espresso
parser
S
pecific
:
'
'
table
OfF
iles
:
|
|Filename| Description|
|---|---|
|`<text_file>`|**Mainfile:** a plain text file w/arbitrary name. \
...
...
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