rwest/RMG-Py — pull request #1 by keceli (2013-11-15 20:16:35+00:00)
Title: Scoop with QMthermo

All the changes (GreenGroup/RMG-Py@70a8783b5029cdea83928bd0f13d0672405783a0) including QM are merged.

SCOOP is enabled for Thermoestimator.py. Example at examples/thermoEstimator/scoop/.

"AttributeError: 'ccData' object has no attribute..." and "ImportError: libRDGeneral.so.1:" are fixed with the updates on scoop module. Requires SCOOP RC2 version.

README2SCOOP is added with information about usage.

Added makeProfileGraph as a script to be able to modify profiling graphics with different thresholds.

PM6 and PM7 options are added for MOPAC.