Prepare MRChem for QCEngine

[robertodr]

These are some changes necessary to run MRChem through QCEngine.

• [X] The frontend script can print the location of the mrchem Python module.
• [X] The input and output schemas have been extended with versioning fields.
• [X] The output schema gained a provenance section.
• [X] The global success of a calculation is saved to the success field of the output schema. ~- [ ] Add a function to translate a QCElemental molecule specification to the format expected by the MRChem input schema~ ~- [ ] Add a function to translate between the MRChem output schema and the QCSchema output~

The accompanying PR to QCEngine: MolSSI/QCEngine#269

[codecov[bot]]

Codecov Report

Merging #315 into master will not change coverage. The diff coverage is n/a.

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  Misses       3868     3868           

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[robertodr]

• I have submitted a PR to QCElemental for handling molecule info. MolSSI/QCElemental#238
• Translating from MRChem schema to QCSchema has been left into the QCEngine harness.

[robertodr]

No, it's not.

On Tue, Sep 8, 2020, 16:44 Stig Rune Jensen notifications@github.com wrote:

@stigrj commented on this pull request.

In python/template.yml https://github.com/MRChemSoft/mrchem/pull/315#discussion_r484976955:

   - name: quadrupole_moment

type: bool

• default: false
• default: true docstring: | Compute quadrupole moment. Note: Gauge origin dependent, should be used with translate = true in Molecule.

Is the quadrupole moment always expected in the qcschema? I think our origin dependent definition is not very nice when the property is computed by default

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