Commit 43752a6f authored by Alvin Noe Ladines's avatar Alvin Noe Ladines
Browse files

Added bopfox and xtb parsers

parent 78e0f1e6
Pipeline #130761 failed with stages
in 33 minutes and 45 seconds
Subproject commit 611d19e0b2fb00ca3416de658b472ea8aec67734
Subproject commit 2a55d869e89009642e4f286a399badab5a23352b
......@@ -265,6 +265,12 @@ parsers = [
name='parsers/molcas', code_name='MOLCAS', code_homepage='http://www.molcas.org/',
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(
'electronicparsers.NWChemParser',
name='parsers/nwchem', code_name='NWChem', code_homepage='http://www.nwchem-sw.org/',
......@@ -371,6 +377,11 @@ parsers = [
name='parsers/asap', code_name='ASAP', domain='dft',
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(
'atomisticparsers.DFTBPlusParser',
name='parsers/dftbplus', code_name='DFTB+', domain='dft',
......@@ -411,12 +422,6 @@ parsers = [
name='parsers/lib-atoms', code_name='libAtoms', code_homepage='https://libatoms.github.io/',
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(
'atomisticparsers.NAMDParser',
name='parsers/namd', code_name='Namd', domain='dft',
......@@ -434,6 +439,17 @@ parsers = [
name='parsers/tinker', code_name='TINKER', domain='dft',
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(
'workflowparsers.AFLOWParser',
name='parsers/aflow', code_name='AFlow', code_homepage='http://www.aflowlib.org/',
......
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