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Andrew-S-Rosen / mof_screen

High-throughput DFT of MOFs using ASE/VASP
MIT License
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Error parsing SCF convergence #3

Closed Andrew-S-Rosen closed 6 years ago

Andrew-S-Rosen commented 6 years ago

One job has the following error. I have not been able to reproduce it, however. The traceback is as follows.

    mof = s.run_screen(cif_file,'volume',acc_levels=['scf_test','isif2_lowacc','isif3_lowacc'],niggli=True)
  File "/home/asr731/software/mof_screen/pymofscreen/screen.py", line 167, in run_screen
    mof = wf.isif3_lowacc()
  File "/home/asr731/software/mof_screen/pymofscreen/screen_phases.py", line 304, in isif3_lowacc
    write_errors(self,mof)
  File "/home/asr731/software/mof_screen/pymofscreen/writers.py", line 70, in write_errors
    elif not mof.calc.scf_converged:
AttributeError: 'SinglePointCalculator' object has no attribute 'scf_converged'
Andrew-S-Rosen commented 6 years ago

Have never been able to reproduce this issue.