Python: "Cannot call MPI_INIT or MPI_INIT_THREAD more than once"

[njzjz]

Describe the bug

Got Cannot call MPI_INIT or MPI_INIT_THREAD more than once error when calling dftbplus.DftbPlus() twice. The first one has been closed by cdftb.close().

In my situation, I need to adjust the input file, so I must initialize DFTB+ twice.

To Reproduce

import dftbplus
cdftb = dftbplus.DftbPlus()
cdftb.close()
cdftb = dftbplus.DftbPlus()

Expected behaviour

No error.

Additional context

The DFTB+ is installed from conda-forge.

[njzjz]

The nompi version from conda-forge doesn't have this problem.

[aradi]

@njzjz Thanks for reporting. The Python API should only use the serial binary as there is currently no way to pass MPI-handlers through the Python bindings. (But even in that case, you would have to run python within an MPI-framework already...). So, please use the serial library, you can still profit from the OpenMP threading within it.

[stale]

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