Chimie Théorique » QMX

import os

import re

dirlist = os.listdir('.')

name = '.*\.csv'

filterre = re.compile(name)

dirlist = filter(filterre.search, dirlist)

namelist = [d.strip('.csv') for d in dirlist]

f = open('testoptimize.rst', 'w')

f.write(

""".. _optimizer_tests:

===============

Optimizer tests

===============

This page shows benchmarks of optimizations done with our different optimizers.

Note that the iteration number (steps) is not the same as the number of force

evaluations. This is because some of the optimizers uses internal line searches

or similar.

"""

)

for name in namelist:

    lines = open(name + '.csv', 'r').read().split('\n')

    firstline = lines.pop(0)

    f.write(

        '\n' +

        name + '\n' + \

        '=' * len(name) + '\n'

        'Calculator used: %s\n' % firstline.split(',')[-1] + \

        '\n' + \

        '=============== ===== ================= ========== ===============\n' + \

        'Optimizer       Steps Force evaluations Energy     Note           \n' + \

        '=============== ===== ================= ========== ===============\n'

    )

    for line in lines:

        if len(line):

            print line.split(',')

            f.write(

                '%-15s %5s %17s %10s %s\n' % tuple(line.split(','))

            )

    f.write(

        '=============== ===== ================= ========== ===============\n'

    )

f.close()