Commit ed29f61e authored by Alvin Noe Ladines's avatar Alvin Noe Ladines
Browse files

Implemented basic qbox parser

parent 303c3753
Pipeline #101407 failed with stages
in 23 minutes and 43 seconds
Subproject commit 55f1c7ad339e6b8bf16d1020ceb9d46cd106c029
Subproject commit cdf5497196373ceab8cf07a9ae0b21e4a07b7177
......@@ -16,6 +16,7 @@
# limitations under the License.
#
from nomad.metainfo.metainfo import Quantity
import os.path
from nomad import config, datamodel
......@@ -70,6 +71,7 @@ from tinkerparser import TinkerParser
from charmmparser import CharmmParser
from libatomsparser import LibAtomsParser
from atkparser import ATKParser
from qboxparser import QboxParser
try:
# these packages are not available without parsing extra, which is ok, if the
......@@ -192,12 +194,7 @@ parsers = [
MPESParser(),
APTFIMParser(),
EELSApiJsonConverter(),
LegacyParser(
name='parsers/qbox', code_name='qbox', code_homepage='http://qboxcode.org/', domain='dft',
parser_class_name='qboxparser.QboxParser',
mainfile_mime_re=r'(application/xml)|(text/.*)',
mainfile_contents_re=(r'http://qboxcode.org')
),
QboxParser(),
Dmol3Parser(),
FleurParser(),
MolcasParser(),
......
......@@ -71,7 +71,7 @@ parser_exceptions = {
'parser/molcas': ['formula', 'dft.xc_functional', 'dft.system', 'dft.basis_set'],
'parsers/dmol': ['dft.basis_set', 'dft.xc_functional', 'dft.system'],
'parsers/band': ['dft.system'],
'parsers/qbox': ['dft.xc_functional'],
'parsers/qbox': ['formula', 'dft.basis_set', 'dft.xc_functional', 'dft.system'],
'parsers/cpmd': ['formula', 'dft.basis_set', 'dft.xc_functional', 'dft.system'],
'parser/onetep': ['formula', 'dft.basis_set', 'dft.xc_functional', 'dft.system'],
'parsers/siesta': ['dft.basis_set', 'dft.xc_functional', 'dft.system']
......
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