nwc: add hessian file; minor testing updates #177
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upstream committed since June 2019 nwc push
nwc: resolve conflict with addition to TCE harvest for special cases
loriab
reviewed
Nov 18, 2019
| #only pulling Debye | ||
| psivar[f'{mbpt_plain} DIPOLE X'] = mobj2.group(2) | ||
| psivar[f'{mbpt_plain} DIPOLE Y'] = mobj2.group(4) | ||
| psivar[f'{mbpt_plain} DIPOLE Z'] = mobj2.group(6) |
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Debye is consistent for now -- will switch to a.u. later.
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This pull request introduces 1 alert when merging 848cb14 into 2d1cc42 - view on LGTM.com new alerts:
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loriab
reviewed
Nov 18, 2019
| @@ -61,6 +61,9 @@ def muster_modelchem(method: str, derint: int, use_tce: bool) -> Tuple[str, Dict | |||
| mdccmd = f"task tce {runtyp}\n\n" | |||
| opts["tce__ccsd(t)"] = True | |||
| else: | |||
| mdccmd = f"task ccsd(t) {runtyp}\n\n" | |||
| mdccmd = f'task ccsd(t) {runtyp}\n\n' | |||
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just a note that they'll probably roll out black which is a different formatter from yapf, and it changes all your ' to ".
loriab
approved these changes
Nov 18, 2019
dgasmith
approved these changes
Nov 19, 2019
|
Can you rebase and run black over this? |
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This pull request introduces 1 alert when merging 5c3049b into f9fea80 - view on LGTM.com new alerts:
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Rebased and formatted with |
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muammar
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* upstream/master: Qchem: SCF-> Total energy in the final basis set for correctly catching -D, etc. Qchem: PR comments Testing: Finishes up using conversion on several straglers Testing: Applies new using strategy to all files Testing: New using strategy Psi4: Fixes issue with HF3c execution PR comments PR comments: parse logfile for fields not available in QCSCR also, fix dipole parsing nwc: add hessian file; minor testing updates (MolSSI#177) PR comments: use qcel's NUMBER regex also, blacken and isort fix test until next qcel version PR comments: added ability to ingest logfile+QCSCR Blacken QCEngine PR comments: rename input, refactor NUMBER into regex snippet file Update QCENGINE_RECORDS_COMMIT Update QCENGINE_RECORDS_COMMIT Qchem: add tests for log parser for archival data Qchem: add log parser for archival data
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Description
Pulling in the hessian file for NWChem jobs. Clumped in with additional testing on QCDB for properties
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