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nomad-lab
parser-lammps
Commits
3e4eb8aa
Commit
3e4eb8aa
authored
Sep 11, 2020
by
temok-mx
Browse files
Further update of README.md; mv metadata.yml -> metadata.yaml
parent
40b2b761
Changes
3
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README.md
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3e4eb8aa
...
...
@@ -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
lammps
please provide at least the files from this table if applicable to your
For
LAMMPS
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-lammps
```
Running the parser now, will use the parser's Python code from the clone project.
$parserSpecific$
metadata.yaml
0 → 100644
View file @
3e4eb8aa
codeLabel
:
LAMMPS
codeLabelStyle
:
All in capitals
codeUrl
:
https://lammps.sandia.gov/
parserDirName
:
dependencies/parsers/lammps/
parserGitUrl
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-lammps
tableOfFiles
:
'
'
metadata.yml
deleted
100644 → 0
View file @
40b2b761
code-label
:
LAMMPS
code-label-style
:
All in capitals
code-url
:
https://lammps.sandia.gov/
parser-dir-name
:
dependencies/parsers/lammps/
parser-git-url
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-lammps
table-of-files
:
'
'
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