Commit 7f82636a authored by Markus Scheidgen's avatar Markus Scheidgen
Browse files

Merge branch 'new-parsers-v1.0.8' into 'v1.0.8'

New parsers v1.0.8

See merge request !653
parents ae3943f6 47297584
Pipeline #130920 passed with stages
in 46 minutes and 32 seconds
Subproject commit 611d19e0b2fb00ca3416de658b472ea8aec67734 Subproject commit 5f18ce5289026a01856ea1741c62b09fd0c0ea8a
...@@ -247,6 +247,8 @@ class GeometryOptimizationNormalizer(TaskNormalizer): ...@@ -247,6 +247,8 @@ class GeometryOptimizationNormalizer(TaskNormalizer):
except (IndexError, AttributeError): except (IndexError, AttributeError):
invalid = True invalid = True
break break
if energy is None:
continue
energies.append(energy.magnitude) energies.append(energy.magnitude)
if invalid: if invalid:
self.logger.warning("energy not reported for an scc that is part of a geometry optimization") self.logger.warning("energy not reported for an scc that is part of a geometry optimization")
......
...@@ -265,6 +265,12 @@ parsers = [ ...@@ -265,6 +265,12 @@ parsers = [
name='parsers/molcas', code_name='MOLCAS', code_homepage='http://www.molcas.org/', name='parsers/molcas', code_name='MOLCAS', code_homepage='http://www.molcas.org/',
domain='dft', mainfile_contents_re=r'M O L C A S' domain='dft', mainfile_contents_re=r'M O L C A S'
), ),
MatchingParserInterface(
'electronicparsers.MopacParser',
name='parsers/mopac', code_name='MOPAC', domain='dft',
mainfile_contents_re=r'\s*\*\*\s*MOPAC\s*([0-9a-zA-Z]*)\s*\*\*\s*',
mainfile_mime_re=r'text/.*',
),
MatchingParserInterface( MatchingParserInterface(
'electronicparsers.NWChemParser', 'electronicparsers.NWChemParser',
name='parsers/nwchem', code_name='NWChem', code_homepage='http://www.nwchem-sw.org/', name='parsers/nwchem', code_name='NWChem', code_homepage='http://www.nwchem-sw.org/',
...@@ -371,6 +377,11 @@ parsers = [ ...@@ -371,6 +377,11 @@ parsers = [
name='parsers/asap', code_name='ASAP', domain='dft', name='parsers/asap', code_name='ASAP', domain='dft',
mainfile_name_re=r'.*.traj$', mainfile_mime_re=r'application/octet-stream' mainfile_name_re=r'.*.traj$', mainfile_mime_re=r'application/octet-stream'
), ),
MatchingParserInterface(
'atomisticparsers.BOPfoxParser',
name='parsers/bopfox', code_name='BOPfox',
mainfile_contents_re=r'\s+\-+\s+BOPfox'
),
MatchingParserInterface( MatchingParserInterface(
'atomisticparsers.DFTBPlusParser', 'atomisticparsers.DFTBPlusParser',
name='parsers/dftbplus', code_name='DFTB+', domain='dft', name='parsers/dftbplus', code_name='DFTB+', domain='dft',
...@@ -411,12 +422,6 @@ parsers = [ ...@@ -411,12 +422,6 @@ parsers = [
name='parsers/lib-atoms', code_name='libAtoms', code_homepage='https://libatoms.github.io/', name='parsers/lib-atoms', code_name='libAtoms', code_homepage='https://libatoms.github.io/',
mainfile_contents_re=(r'\s*<GAP_params\s'), mainfile_contents_re=(r'\s*<GAP_params\s'),
), ),
MatchingParserInterface(
'electronicparsers.MopacParser',
name='parsers/mopac', code_name='MOPAC', domain='dft',
mainfile_contents_re=r'\s*\*\*\s*MOPAC\s*([0-9a-zA-Z]*)\s*\*\*\s*',
mainfile_mime_re=r'text/.*',
),
MatchingParserInterface( MatchingParserInterface(
'atomisticparsers.NAMDParser', 'atomisticparsers.NAMDParser',
name='parsers/namd', code_name='Namd', domain='dft', name='parsers/namd', code_name='Namd', domain='dft',
...@@ -434,6 +439,17 @@ parsers = [ ...@@ -434,6 +439,17 @@ parsers = [
name='parsers/tinker', code_name='TINKER', domain='dft', name='parsers/tinker', code_name='TINKER', domain='dft',
mainfile_contents_re=r'TINKER --- Software Tools for Molecular Design' mainfile_contents_re=r'TINKER --- Software Tools for Molecular Design'
), ),
MatchingParserInterface(
'atomisticparsers.XTBParser',
name='parsers/xtb', code_name='XTB',
code_homepage='https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/xtb/xtb',
mainfile_contents_re=(
r'\s*-----------------------------------------------------------\s*'
r'\s*\| ===================== \|\s*'
r'\s*\| x T B \|\s*'
r'\s*\| ===================== \|\s*'
)
),
MatchingParserInterface( MatchingParserInterface(
'workflowparsers.AFLOWParser', 'workflowparsers.AFLOWParser',
name='parsers/aflow', code_name='AFlow', code_homepage='http://www.aflowlib.org/', name='parsers/aflow', code_name='AFlow', code_homepage='http://www.aflowlib.org/',
......
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