TypeError when calling geomeTRIC from pyscf

[xptree]

When calling geomeTRIC from pyscf, I meet the following TypeError. I am not sure if it is caused by geomeTRIC itself, or pyscf calls geomeTRIC in an improper way. @sunqm

  File "/root/pyscf/pyscf/geomopt/geometric_solver.py", line 171, in kernel
    maxsteps=self.max_cycle, **self.params)
  File "/root/pyscf/pyscf/geomopt/geometric_solver.py", line 119, in kernel
    constraints=constraints, **kwargs)
  File "/root/anaconda3/lib/python3.7/site-packages/geometric-0.9.5.1+33.g0007fbf-py3.7.egg/geometric/optimize.py", line 1755, in run_optimizer
    progress = Optimize(coords, M, IC, engine, dirname, params, xyzout)
  File "/root/anaconda3/lib/python3.7/site-packages/geometric-0.9.5.1+33.g0007fbf-py3.7.egg/geometric/optimize.py", line 1312, in Optimize
    return optimizer.optimizeGeometry()
  File "/root/anaconda3/lib/python3.7/site-packages/geometric-0.9.5.1+33.g0007fbf-py3.7.egg/geometric/optimize.py", line 1271, in optimizeGeometry
    self.calcEnergyForce()
  File "/root/anaconda3/lib/python3.7/site-packages/geometric-0.9.5.1+33.g0007fbf-py3.7.egg/geometric/optimize.py", line 983, in calcEnergyForce
    self.E = spcalc['energy']
TypeError: tuple indices must be integers or slices, not str

The bug appears at 0007fbf, but everything works well if I revert to ed832c5.

My pyscf is at pyscf/pyscf@98a0bca.

[leeping]

This is related to #82 which changed the internal API for Engine objects. It should be fixable with changing a single line in PySCF's Engine implementation. I'll cut a release this morning as well.

[leeping]

I made a PR to pyscf that should resolve the issue here: pyscf/pyscf#309

[leeping]

Now that the PR is merged (thanks @sunqm ), could you check out the latest commit of both codes and try again?

[xptree]

It works. Thanks!