Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
nomad-lab
nomad-FAIR
Commits
50ab2622
Commit
50ab2622
authored
Oct 01, 2020
by
Markus Scheidgen
Browse files
Merge branch 'v0.9.0' into 'master'
V0.9.0 See merge request
!188
parents
239a3bce
4031b61e
Pipeline
#83349
passed with stages
in 10 seconds
Changes
275
Pipelines
2
Show whitespace changes
Inline
Side-by-side
mopac
@
a3b4c120
Compare
2486ca87
...
a3b4c120
Subproject commit
2486ca871f6d8f8a189e550c7769e16a5722d697
Subproject commit
a3b4c120bd5eff3d108eca891fe7ef6109f3a964
mpes
@
76c3ef2e
Compare
d4083cda
...
76c3ef2e
Subproject commit
d4083cdadd4b34b9d99cbeed579c56c09aa7606b
Subproject commit
76c3ef2e319b704e6dd64b9ea670d6748b89d2c1
namd
@
86720f57
Compare
a741cfe6
...
86720f57
Subproject commit
a741cfe607e9dfd1f2d65aeddbcc4bc5a15bbc13
Subproject commit
86720f57c32a3bb36eb2896b56d7628745b18abb
nwchem
@
234b92ed
Compare
1d6b8438
...
234b92ed
Subproject commit
1d6b84386a07d30b214d16922db43ad1c3b08fe5
Subproject commit
234b92ed8ef8b7e0a2e95d8255f841d4531c24ed
octopus
@
f6efba08
Compare
b2eaed00
...
f6efba08
Subproject commit
b2eaed00f3b74363c875826cb39ee4d24d27cd8d
Subproject commit
f6efba081da47e47d4cfe057bcb96745f607c808
onetep
@
a6f432f5
Compare
2084276e
...
a6f432f5
Subproject commit
2084276e8ace0dfa35de65a8a3fbd8dafdb6740e
Subproject commit
a6f432f5356db5ea5f29b9a401f007dbb539ac8c
openkim
@
4c9ffd8c
Compare
ea31aede
...
4c9ffd8c
Subproject commit
ea31aedee7f89cddc3f0bf74dcd79cdbce600949
Subproject commit
4c9ffd8c1d6bb99ffa263b279807d979040fbc50
orca
@
fae4d10b
Compare
cfc88f52
...
fae4d10b
Subproject commit
cfc88f526cee932fa25fdc1fc6236383f843d025
Subproject commit
fae4d10b3ee0513d269a00f965479b8aeae63de0
phonopy
@
59ecd6cd
Compare
99f57632
...
59ecd6cd
Subproject commit
99f576323efc2aa8ede5b63b108d9fe6901a8795
Subproject commit
59ecd6cddb2bbf75000a1454fe40ceace2d2c207
qbox
@
163e232f
Compare
90f4b195
...
163e232f
Subproject commit
90f4b1954d0058624cc8b864bd564cb4eaecd08c
Subproject commit
163e232f3d24ead464bb8f8baf893087fe8c18da
quantum-espresso
@
08a51152
Compare
bc0e599c
...
08a51152
Subproject commit
bc0e599c58252f791c3cb809b3c8cfbf652d3b73
Subproject commit
08a51152d946dbbdba7a8b4bbeffcbe3907c1cee
siesta
@
6b1c30d5
Compare
9965ca2f
...
6b1c30d5
Subproject commit
9965ca2f9c2d7815be3b1f9d8ad3e97862d48ef4
Subproject commit
6b1c30d50162fca1707914774943a15691b9789a
skeleton
@
94dc1aa4
Compare
3054fcd4
...
94dc1aa4
Subproject commit
3054fcd44013c78b55a784328b99c16ffd32710c
Subproject commit
94dc1aa46ac7c5c0f1cbb6f1a00798331e0b5200
tinker
@
2775787b
Compare
7f5fc6a3
...
2775787b
Subproject commit
7f5fc6a358dc7e40e716cc5205fa04e8cf9c6d6c
Subproject commit
2775787b5b0c1a0d2f4bf21f5903cddb99aa81e0
turbomole
@
6faaa350
Compare
901bd3fc
...
6faaa350
Subproject commit
901bd3fcf50ce54e9b947c11476ee1a8371b3ba
e
Subproject commit
6faaa3508f0db2d35f103cffd2c003459a93c82
e
vasp
@
10973cb7
Compare
0a9bb171
...
10973cb7
Subproject commit
0a9bb17150428c5c86115091aed58a1ae502d96b
Subproject commit
10973cb74a154c5896633cb50f6e576fddd72852
wien2k
@
6007fb8d
Compare
d58ac9b6
...
6007fb8d
Subproject commit
d58ac9b61ba2c9e82f50a30c2c234778743d51ad
Subproject commit
6007fb8dc88b225e42baaf9725867c9ed0caf257
docs/.gitignore
View file @
50ab2622
.DS_Store
.build/
*.graffle/
react-docgen.out
\ No newline at end of file
docs/client/parsers.rst
View file @
50ab2622
...
...
@@ -4,11 +4,11 @@ Using the NOMAD parsers
To use the NOMAD parsers from the command line, you can use the ``parse`` command. The
parse command will automatically *match* the right parser to your code output file and
run the parser. There are two output formats, ``--show-metadata`` (a JSON representation
of the repository metadata), ``--show-
backend
`` (a JSON representation of the archive data).
of the repository metadata), ``--show-
archive
`` (a JSON representation of the archive data).
.. code-block:: sh
nomad parser --show-
backend
<path-to-your-mainfile-code-output-file>
nomad parser --show-
archive
<path-to-your-mainfile-code-output-file>
You can also use the NOMAD parsers from within Python. This will give you the parse
results as metainfo objects to conveniently analyse the results in Python. See :ref:`metainfo <metainfo-label>`
...
...
docs/dev/parser_tutorial.md
View file @
50ab2622
...
...
@@ -284,10 +284,9 @@ like all others: add __usrMyCodeLength to the group name.
## Backend
The backend is an object can stores parsed data according to its meta-info. The
class :py:class:
`nomad.parsing.
AbstractParser
Backend`
provides the basic backend interface.
class :py:class:
`nomad.parsing.Backend`
provides the basic backend interface.
It allows to open and close sections, add values, arrays, and values to arrays.
In nomad@FAIRDI, we practically only use the :py:class:
`nomad.parsing.LocalBackend`
. In
NOMAD-coe multiple backend implementations existed to facilitate the communication of
In NOMAD-coe multiple backend implementations existed to facilitate the communication of
python parsers with the scala infrastructure, including caching and streaming.
## Triggers
...
...
@@ -361,8 +360,8 @@ import json
from
.metainfo
import
m_env
from
nomad.parsing.parser
import
MatchingParser
from
nomad.datamodel.metainfo.
general
_experimental
import
section_experiment
as
msection_experiment
from
nomad.datamodel.metainfo.
general
_experimental
import
section_data
as
msection_data
from
nomad.datamodel.metainfo.
common
_experimental
import
section_experiment
as
msection_experiment
from
nomad.datamodel.metainfo.
common
_experimental
import
section_data
as
msection_data
from
nomad.datamodel.metainfo.general_experimental_method
import
section_method
as
msection_method
from
nomad.datamodel.metainfo.general_experimental_sample
import
section_sample
as
msection_sample
...
...
Prev
1
2
3
4
5
6
7
…
14
Next
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment