Source code for pychemia.test.test_bin

import os
import subprocess
import pychemia

path = 'pychemia/test/data'


def test_abinit2xyz():
    """
    Test command abinit2xyz                                      :
    """
    if pychemia.HAS_SCIPY and pychemia.HAS_SCIENTIFIC:
        pychemia.info()
        print('Running abinit2xyz', pychemia.HAS_SCIPY, pychemia.HAS_SCIENTIFIC)
        script = 'bin/abi_abinit2xyz.py'
        args = path + '/abinit_03/abinit.in'
        subprocess.call(['python', script, args])
        mol1 = pychemia.io.xyz.load(path + '/abinit_03/abinit_DS1.xyz')
        mol2 = pychemia.io.xyz.load(path + '/abinit_03/abinit_DS2.xyz')
        assert (mol1.natom == 16)
        assert (mol2.natom == 16)
        os.remove(path + '/abinit_03/abinit_DS1.xyz')
        os.remove(path + '/abinit_03/abinit_DS2.xyz')
        os.remove(path + '/abinit_03/abinit.files')


def test_xyz2abinit():
    """
    Test command xyz2abinit                                      :
    """
    if pychemia.HAS_SCIPY and pychemia.HAS_SCIENTIFIC:
        script = 'bin/abi_xyz2abinit.py'
        args = path + '/xyz/chlorophyll.xyz'
        subprocess.call(['python', script, args])
        inp = pychemia.code.abinit.InputVariables(path + '/xyz/chlorophyll.xyz.in')
        assert (inp.get_value('natom') == 140)
        os.remove(path + '/xyz/chlorophyll.xyz.in')
        return inp


def test_plot_bonds():
    """
    Test command plot_bonds                                      :
    """
    if pychemia.HAS_SCIPY and pychemia.HAS_SCIENTIFIC:
        script = 'bin/abi_plot_bonds.py'
        arg1 = path + '/abinit_05/abinit.files:11'
        arg2 = path + '/abinit_05/abinit.files:21'
        subprocess.call(['python', script, arg1, arg2])
        os.remove("bonds.txt")
        os.remove("bonds.pdf")


def test_plot_hist():
    """
    Test command plot_hist                                       :
    """
    if pychemia.HAS_SCIPY and pychemia.HAS_SCIENTIFIC:
        script = 'bin/abi_plot_hist.py'
        arg1 = path + '/abinit_05/abinit.files'
        arg2 = '11'
        subprocess.call(['python', script, arg1, arg2])
        os.remove(path + '/abinit_05/abinit-o_DS11.pdf')