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machine file generation for NumForce

Status: Open.

#20 In ngallup/turboclass;

· mrnechay opened on May 12, 2015

Internal coordinate compatibility with rollback()

enhancement

Status: Open.

#19 In ngallup/turboclass;

· ngallup opened on May 12, 2015

level of theory detection auto-detection should be implemented

enhancement

Status: Open.

#18 In ngallup/turboclass;

· ngallup opened on May 11, 2015

Foreseeable problems with current subprocess implementation and premature termination

bug

Status: Open.

#15 In ngallup/turboclass;

· ngallup opened on May 10, 2015

Apply point charges according the protein structure

enhancement

help wanted

Status: Open.

#10 In ngallup/turboclass;

· ngallup opened on May 7, 2015

Implement advanced error handling for transition state searches

enhancement

Status: Open.

#9 In ngallup/turboclass;

· ngallup opened on May 7, 2015

Constrained internal optimization method should intelligently switch between cartesian and internal

enhancement

Status: Open.

#7 In ngallup/turboclass;

· ngallup opened on May 7, 2015

Adopt optparse within freeze.py and unfreeze.py

enhancement

Status: Open.

#2 In ngallup/turboclass;

· ngallup opened on May 7, 2015