Init data module & send matrices to proper devices

[MarshallYan]

…mi-ops)

Pull Request Summary

Init modelforge/data as a module so that import can be done despite the running directory. Fix a typo of not copying a matrix to devices.

Key changes

• Init modelforge/data as a python module so that its path can be imported
• Copy interact_fillers to proper devices (CPU or GPU), this was a typo from last nvalchemi-ops dispersion calculation

Associated Issue(s)

• Issue Can't import the data module thus can't use the default d3 parameters outside the main project directory #414

Pull Request Checklist

• Issue(s) raised/addressed and linked
• Includes appropriate unit test(s)
• Appropriate docstring(s) added/updated
• Appropriate .rst doc file(s) added/updated
• PR is ready for review

[codecov-commenter]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 89.70%. Comparing base (7be5b60) to head (db8cfd4).

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[chrisiacovella]

Trying to figure out what was changed to address the nvalchemi import issue.

[chrisiacovella]

Is this just a stray character?

[chrisiacovella]

This needs to be imported somewhere in the file, otherwise we can't use the appropriate conversions of energy (well energy to energy/mol).

this imports the context required for openff units that is called, e.g., on line 166

.to(GlobalUnitSystem.get_units("energy"), "chem")

[chrisiacovella]

Ah, I missed that you added in the init_.py file.