Chimie Théorique » QMX

try:

    import vtk

    hasvtk = True

    hasmpi = hasattr(vtk, 'vtkMPIController')

except ImportError:

    hasvtk = False

    hasmpi = False

def requirevtk(code=0, parallel=False):

    from ase.test import NotAvailable

    if not hasvtk:

        # VTK required but not installed, force termination

        # with exit status determined by the code argument.

        raise NotAvailable('VTK is not installed.', code)

    if parallel and not hasmpi:

        # VTK MPI required but not installed, force termination

        # with exit status determined by the code argument.

        raise NotAvailable('VTK is not MPI compatible.', code)

def probe_vtk_kilobyte(default=None):

    if not hasvtk:

        return default

    from vtk import vtkCharArray

    vtk_da = vtkCharArray()

    vtk_da.SetNumberOfComponents(1)

    vtk_da.SetNumberOfTuples(1024**2)

    # Size of 1 MB = 1024**2 bytes in "VTK kilobytes"

    size = vtk_da.GetActualMemorySize()

    if size == 1024:

        return 1024

    elif round(abs(size-1024**2/1e3)) == 0:

        return 1e3

    else:

        return default