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This is an archived project. Repository and other project resources are read-only.
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nomad-lab
parser-castep
Commits
10fce35e
Commit
10fce35e
authored
4 years ago
by
temok-mx
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Further update of README.md; mv metadata.yml -> metadata.yaml
parent
a3078969
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README.md
+21
-4
21 additions, 4 deletions
README.md
metadata.yaml
+7
-7
7 additions, 7 deletions
metadata.yaml
with
28 additions
and
11 deletions
README.md
+
21
−
4
View file @
10fce35e
...
@@ -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
castep
please provide at least the files from this table if applicable to your
For
CASTEP
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 +76,20 @@ pip install -e parser-castep
...
@@ -76,3 +76,20 @@ pip install -e parser-castep
```
```
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
### CASTEP output examples
[Note: The list below is much shorter than the existing examples]
A few output files to test the parser are provided in the directory
`castep/test/examples/*/`
.
FILE NAME | FILE DESCRIPTION
__________________|___________________________________________________
"Si2.castep_v_1" --> Single Point Calculation (minimum verbosity)
"Si2.castep_v_2" --> Single Point Calculation (medium verbosity)
"Si2.castep_v_3" --> Single Point Calculation (maximum verbosity)
"Si2.castep_b_v_1" --> Band Structure Calculation (minimum verbosity)
"Si2.castep_b_v_2" --> Band Structure Calculation (medium verbosity)
"Si2.castep_b_v_3" --> Band Structure Calculation (maximum verbosity)
This diff is collapsed.
Click to expand it.
metadata.yml
→
metadata.y
a
ml
+
7
−
7
View file @
10fce35e
code
-l
abel
:
CASTEP
code
L
abel
:
CASTEP
code
-l
abel
-s
tyle
:
all in capitals
code
L
abel
S
tyle
:
all in capitals
code
-u
rl
:
http://www.castep.org/
code
U
rl
:
http://www.castep.org/
parser
-dir-n
ame
:
dependencies/parsers/castep/
parser
DirN
ame
:
dependencies/parsers/castep/
parser
-git-u
rl
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-castep
parser
GitU
rl
:
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-castep
parser
-s
pecific
:
|
parser
S
pecific
:
|
### CASTEP output examples
### CASTEP output examples
[Note: The list below is much shorter than the existing examples]
[Note: The list below is much shorter than the existing examples]
A few output files to test the parser are provided in the directory `castep/test/examples/*/`.
A few output files to test the parser are provided in the directory `castep/test/examples/*/`.
...
@@ -18,4 +18,4 @@ parser-specific: |
...
@@ -18,4 +18,4 @@ parser-specific: |
"Si2.castep_b_v_2" --> Band Structure Calculation (medium verbosity)
"Si2.castep_b_v_2" --> Band Structure Calculation (medium verbosity)
"Si2.castep_b_v_3" --> Band Structure Calculation (maximum verbosity)
"Si2.castep_b_v_3" --> Band Structure Calculation (maximum verbosity)
table
-of-f
iles
:
'
'
table
OfF
iles
:
'
'
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