[ase-users] Feature request: copy() method for a vasp calculator object

[Protik Das]

Hi all,

Sometimes I use a vasp calculator object more than once using a loop. It is
suggested to create a new calculator object each time. Like this, often
with a long list of input parameters:

from ase.calculators.vasp import Vasp

kpt = 8

for structure in structure_list:

     calc = Vasp(prec = 'Accurate',
            pp = 'pbe',
            istart=0,
            ismear=0,
            sigma=0.05,
            lcharg=False,
            lwave=False,
            lreal = False,
            lorbit=11,
            ispin=2,
            encut = 400,
            algo='Normal',
            nelm=200,
            ediff=1e-6,
            ibrion=-1,
            nsw=0,
            nelmin=4,
            ediffg=-0.01,
            kpts = [kpt,kpt,kpt],
            gamma=True)

    structure.set_calculator(calc)

    # do something

It would be a nice if a calculator object could be copied using copy()
method. Then it would be simpler to use a calculator object more than once.
Like:

from ase.calculators.vasp import Vasp

kpt=8

calc = Vasp(prec = 'Accurate',
            pp = 'pbe',
            istart=0,
            ismear=0,
            sigma=0.05,
            lcharg=False,
            lwave=False,
            lreal = False,
            lorbit=11,
            ispin=2,
            encut = 400,
            algo='Normal',
            nelm=200,
            ediff=1e-6,
            ibrion=-1,
            nsw=0,
            nelmin=4,
            ediffg=-0.01,
            kpts = [kpt,kpt,kpt],
            gamma=True)


for structure in structure_list:

    calc_this = calc.copy()

    structure.set_calculator(calc_this)

    # do something


Feedback regarding the request is appreciated.

Thanks.

-- 
Protik Das,
ECE Graduate Student,
LATTE (http://latte.ece.ucr.edu <http://latte.ee.ucr.edu/>),
University of California, Riverside.
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