Esempio n. 1
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def get_potfit_obj(request):
    import sys
    sys.path.insert(0, str(request.config.rootdir))
    import potfit
    global potfit_obj
    if potfit_obj == None:
        potfit_obj = potfit.Potfit(__file__, model='kim')
    return potfit_obj
Esempio n. 2
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def get_potfit_obj(request):
    import sys
    sys.path.insert(0, str(request.config.rootdir))
    import potfit
    global potfit_obj
    if potfit_obj == None:
        potfit_obj = potfit.Potfit(__file__, interaction='pair', model='apot', options=['evo'])
    return potfit_obj
Esempio n. 3
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def get_potfit_tab_obj(request):
    import sys
    sys.path.insert(0, str(request.config.rootdir))
    import potfit
    global potfit_tab_obj
    if potfit_tab_obj is None:
        potfit_tab_obj = potfit.Potfit(__file__,
                                       interaction='pair',
                                       model='tab')
    return potfit_tab_obj
Esempio n. 4
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def get_potfit_obj(request):
    import sys
    sys.path.insert(0, str(request.config.rootdir))
    import potfit
    global potfit_obj
    if potfit_obj == None:
        potfit_obj = potfit.Potfit(
            __file__,
            interaction='pair',
            model='apot',
            git_patch='add_really_long_function_name.patch')
    return potfit_obj