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nomad-lab
nomad-FAIR
Commits
d1a60963
Commit
d1a60963
authored
Apr 26, 2021
by
Alvin Noe Ladines
Browse files
Implemented new castep parser
parent
401fa0b9
Pipeline
#100276
passed with stages
in 29 minutes and 32 seconds
Changes
3
Pipelines
1
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401fa0b9
============================= test session starts ==============================
platform darwin -- Python 3.7.7, pytest-3.10.0, py-1.10.0, pluggy-0.13.1 -- /Users/markus/Documents/Projects/nomad-fairdi/.pyenv/bin/python
cachedir: .pytest_cache
rootdir: /Users/markus/Documents/Projects/nomad-fairdi/tests, inifile: pytest.ini
plugins: celery-4.4.7, cov-2.7.1, timeout-1.4.2
collecting ...
========================= no tests ran in 0.01 seconds =========================
castep
@
a7621e8c
Compare
d1c8f964
...
a7621e8c
Subproject commit
d1c8f9640a80b79656067f468db7955a18783883
Subproject commit
a7621e8cff25ad5db91df349423b1d0f5059ed62
nomad/parsing/parsers.py
View file @
d1a60963
...
...
@@ -44,6 +44,7 @@ from orcaparser import OrcaParser
from
cp2kparser
import
CP2KParser
from
fhivibesparser
import
FHIVibesParser
from
turbomoleparser
import
TurbomoleParser
from
castepparser
import
CastepParser
try
:
# these packages are not available without parsing extra, which is ok, if the
...
...
@@ -212,11 +213,7 @@ parsers = [
GaussianParser
(),
AbinitParser
(),
OrcaParser
(),
LegacyParser
(
name
=
'parsers/castep'
,
code_name
=
'CASTEP'
,
code_homepage
=
'http://www.castep.org/'
,
parser_class_name
=
'castepparser.CastepParser'
,
mainfile_contents_re
=
(
r
'\s\|\s*CCC\s*AA\s*SSS\s*TTTTT\s*EEEEE\s*PPPP\s*\|\s*'
)
),
CastepParser
(),
LegacyParser
(
name
=
'parsers/dl-poly'
,
code_name
=
'DL_POLY'
,
code_homepage
=
'https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx'
,
parser_class_name
=
'dlpolyparser.DlPolyParserWrapper'
,
...
...
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