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This is an archived project. Repository and other project resources are read-only.
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nomad-lab
parser-amber
Commits
f2cf1580
Commit
f2cf1580
authored
4 years ago
by
temok-mx
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Further update of README.md; mv metadata.yml -> metadata.yaml
parent
5a286d39
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master
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README.md
+9
-4
9 additions, 4 deletions
README.md
metadata.yaml
+8
-0
8 additions, 0 deletions
metadata.yaml
metadata.yml
+0
-8
0 additions, 8 deletions
metadata.yml
with
17 additions
and
12 deletions
README.md
+
9
−
4
View file @
f2cf1580
...
@@ -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
a
mber please provide at least the files from this table if applicable to your
For
A
mber 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 +76,8 @@ pip install -e parser-amber
...
@@ -76,3 +76,8 @@ pip install -e parser-amber
```
```
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.
---
## Parser Specific
The Amber parser supports the SANDER and PMEMD Molecular Dynamics codes.
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metadata.yaml
0 → 100644
+
8
−
0
View file @
f2cf1580
codeLabel
:
Amber
codeLabelStyle
:
only first character in capitals
codeUrl
:
http://ambermd.org/
parserDirName
:
dependencies/parsers/amber/
parserGitUrl
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-amber
parserSpecific
:
|
The Amber parser supports the SANDER and PMEMD Molecular Dynamics codes.
tableOfFiles
:
'
'
This diff is collapsed.
Click to expand it.
metadata.yml
deleted
100644 → 0
+
0
−
8
View file @
5a286d39
code-label
:
Amber
code-label-style
:
only first character in capitals
code-url
:
http://ambermd.org/
parser-dir-name
:
dependencies/parsers/amber/
parser-git-url
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-amber
parser-specific
:
|
The Amber parser supports the SANDER and PMEMD Molecular Dynamics codes.
table-of-files
:
'
'
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