nwc: tce general cases fix #98
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This pull request introduces 1 alert when merging 34aecc5 into bb1797e - view on LGTM.com new alerts:
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loriab
reviewed
Jun 28, 2019
| for cc_name in [r'CCSD', r'CI', r'LCC']: | ||
| mobj = re.findall( | ||
| r'^\s+' + r'Iterations converged' + r'\s*' + | ||
| r'^\s+' + r'(.*?)' + r' correlation energy / hartree' + r'\s+=\s*' + NUMBER + r'\s*' |
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I think the findall --> search, (.*?) --> cc_name patterns like mbpt and (t) above would be better here.
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Spoke too soon! Need to adjust, so doesn't interfere with special TCE test cases. |
loriab
reviewed
Jun 28, 2019
| for cc_name in [r'CISD', r'CISDT', r'CISDTQ', r'CCD', r'CCSD', r'CCSDT', r'CCSDTQ', r'LCCSD', r'LCCD']: | ||
| mobj = re.findall( | ||
| r'^\s+' + r'Iterations converged' + r'\s*' + | ||
| r'^\s+' + cc_name + r' correlation energy / hartree' + r'\s+=\s*' + NUMBER + r'\s*'+ |
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this preferred because it doesn't hardcode the spaces before correlation energy / the way the above does.
| for mobj_list in mobj: | ||
| print('matched %s'% cc_name) | ||
| print(mobj) | ||
| psivar[f'%s CORRELATION ENERGY' % cc_name] = mobj_list[0] |
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can use f-strings like the blocks above. and just if mobj when back to re.search
| # outtext, re.MULTILINE | re. DOTALL) | ||
| #Process other TCE cases | ||
| for cc_name in [r'CISD', r'CISDT', r'CISDTQ', r'CCD', r'CCSD', r'CCSDT', r'CCSDTQ', r'LCCSD', r'LCCD']: | ||
| mobj = re.findall( |
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The for cc_name in [ loop is taking the place of the re.findall, so this should be ok as re.search
loriab
approved these changes
Jun 28, 2019
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Adding back capability of NWChem's harvester to pull TCE options that have been able to in QCDB.