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We needed this yesterday on models.Molecule. Posting it in case anyone wants a starter project. Should test on example that does and doesn't have fix_com set. (True should give origin.)
A standard test suite for QC programs should be curated that run over several dimensions at a minimum:
- Driver: energy/gradient/Hessian
- Reference: UHF/RHF
- Relevant procedures: optimization
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see bids-standard/bids-specification#669 (comment) for context.
The job involved taking this file: https://github.com/bids-standard/bids-specification/blob/fb6f15c1530d60356b0d1b643c9f969ec5ccb3fc/.travis.yml#L1-L22
and migrating it to similar workflows here (creating new files): https://github.com/bids-standard/bids-specification/tree/master/.github/work