Add DFT into Workflow

[WardLT]

Run DFT calculations on the MOFs with the greatest stability

• [x] Test on Polaris
• [ ] Plot GPU utilization to make sure CP2K is making it onto the correct nodes
• [x] Switch to using structure from MD trajectory instead of initial geometry

[coveralls]

Pull Request Test Coverage Report for Build 8581808810

Details

• 88 of 103 (85.44%) changed or added relevant lines in 3 files are covered.
• 1 unchanged line in 1 file lost coverage.
• Overall coverage increased (+0.3%) to 41.666%

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Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
mofa/hpc/config.py	74	76	97.37%
mofa/simulation/cp2k.py	14	18	77.78%
mofa/hpc/colmena.py	0	9	0.0%
<!--	Total:	88	103	85.44%	-->

Files with Coverage Reduction	New Missed Lines	%
mofa/hpc/colmena.py	1	0.0%
<!--	Total:	1		-->

Totals
Change from base Build 8575874054:	0.3%
Covered Lines:	4157
Relevant Lines:	9977

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💛 - Coveralls